----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:03:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.506108849999999 4.506108849999999 4.506108849999999 b 4.506108849999999 -4.506108849999999 4.506108849999999 c 4.506108849999999 4.506108849999999 -4.506108849999999 Atomic positions (fractional): *1 O 0.70930626565130 0.27670201596647 0.27670201596647 15.999 2 O 0.27670201596647 0.70930626565130 0.27670201596647 15.999 3 O 0.29069373434870 0.56739575031517 0.56739575031517 15.999 4 O 0.56739575031517 0.56739575031517 0.29069373434870 15.999 5 O 0.43260424968483 0.72329798403353 1.00000000000000 15.999 6 O 0.00000000000000 0.72329798403353 0.43260424968483 15.999 7 O 0.56739575031517 0.29069373434870 0.56739575031517 15.999 8 O 0.72329798403353 0.00000000000000 0.43260424968483 15.999 9 O 0.43260424968483 1.00000000000000 0.72329798403353 15.999 10 O 0.72329798403353 0.43260424968483 1.00000000000000 15.999 11 O 0.27670201596647 0.27670201596647 0.70930626565130 15.999 12 O 1.00000000000000 0.43260424968483 0.72329798403353 15.999 *13 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 14 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 15 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 16 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 17 Al 0.50000000000000 0.75000000000000 0.25000000000000 26.982 18 Al 0.50000000000000 0.25000000000000 0.75000000000000 26.982 *19 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 *20 Ca 0.64748326818687 0.00000000000000 0.00000000000000 40.078 21 Ca 0.00000000000000 0.00000000000000 0.64748326818687 40.078 22 Ca 0.00000000000000 0.64748326818687 0.00000000000000 40.078 23 Ca 0.35251673181313 0.35251673181313 0.35251673181313 40.078 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.012217699999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.012217699999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.012217699999999 Atomic positions (fractional): *1 O 0.42204888314082 0.85465313282565 0.85465313282565 15.999 > 1 2 O 0.85465313282565 0.42204888314082 0.85465313282565 15.999 > 2 3 O 0.42204888314082 0.14534686717435 0.14534686717435 15.999 > 3 4 O 0.14534686717435 0.14534686717435 0.42204888314082 15.999 > 4 5 O 0.14534686717435 0.85465313282565 0.57795111685918 15.999 > 5 6 O 0.07795111685918 0.35465313282565 0.64534686717435 15.999 > 6 7 O 0.14534686717435 0.42204888314082 0.14534686717435 15.999 > 7 8 O 0.35465313282565 0.07795111685918 0.64534686717435 15.999 > 8 9 O 0.14534686717435 0.57795111685918 0.85465313282565 15.999 > 9 10 O 0.85465313282565 0.14534686717435 0.57795111685918 15.999 > 10 11 O 0.35465313282565 0.35465313282565 0.92204888314082 15.999 > 11 12 O 0.57795111685918 0.14534686717435 0.85465313282565 15.999 > 12 13 O 0.92204888314082 0.35465313282565 0.35465313282565 15.999 > 1 14 O 0.35465313282565 0.92204888314082 0.35465313282565 15.999 > 2 15 O 0.92204888314082 0.64534686717435 0.64534686717435 15.999 > 3 16 O 0.64534686717435 0.64534686717435 0.92204888314082 15.999 > 4 17 O 0.64534686717435 0.35465313282565 0.07795111685918 15.999 > 5 18 O 0.57795111685918 0.85465313282565 0.14534686717435 15.999 > 6 19 O 0.64534686717435 0.92204888314082 0.64534686717435 15.999 > 7 20 O 0.85465313282565 0.57795111685918 0.14534686717435 15.999 > 8 21 O 0.64534686717435 0.07795111685918 0.35465313282565 15.999 > 9 22 O 0.35465313282565 0.64534686717435 0.07795111685918 15.999 > 10 23 O 0.85465313282565 0.85465313282565 0.42204888314082 15.999 > 11 24 O 0.07795111685918 0.64534686717435 0.35465313282565 15.999 > 12 *25 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 13 26 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 14 27 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 15 28 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 16 29 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 17 30 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 18 31 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 13 32 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 14 33 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 15 34 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 16 35 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 17 36 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 18 *37 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 19 38 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 19 *39 Ca 0.17625836590656 0.82374163409344 0.82374163409344 40.078 > 20 40 Ca 0.32374163409343 0.32374163409343 0.67625836590656 40.078 > 21 41 Ca 0.82374163409344 0.17625836590656 0.82374163409344 40.078 > 22 42 Ca 0.17625836590656 0.17625836590656 0.17625836590656 40.078 > 23 43 Ca 0.67625836590656 0.32374163409343 0.32374163409343 40.078 > 20 44 Ca 0.82374163409344 0.82374163409344 0.17625836590656 40.078 > 21 45 Ca 0.32374163409343 0.67625836590656 0.32374163409343 40.078 > 22 46 Ca 0.67625836590656 0.67625836590656 0.67625836590656 40.078 > 23 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.012217699999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.012217699999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.012217699999999 Atomic positions (fractional): *1 O 0.42204888314082 0.85465313282565 0.85465313282565 15.999 > 1 2 O 0.85465313282565 0.42204888314082 0.85465313282565 15.999 > 2 3 O 0.42204888314082 0.14534686717435 0.14534686717435 15.999 > 3 4 O 0.14534686717435 0.14534686717435 0.42204888314082 15.999 > 4 5 O 0.14534686717435 0.85465313282565 0.57795111685918 15.999 > 5 6 O 0.07795111685918 0.35465313282565 0.64534686717435 15.999 > 6 7 O 0.14534686717435 0.42204888314082 0.14534686717435 15.999 > 7 8 O 0.35465313282565 0.07795111685918 0.64534686717435 15.999 > 8 9 O 0.14534686717435 0.57795111685918 0.85465313282565 15.999 > 9 10 O 0.85465313282565 0.14534686717435 0.57795111685918 15.999 > 10 11 O 0.35465313282565 0.35465313282565 0.92204888314082 15.999 > 11 12 O 0.57795111685918 0.14534686717435 0.85465313282565 15.999 > 12 13 O 0.92204888314082 0.35465313282565 0.35465313282565 15.999 > 1 14 O 0.35465313282565 0.92204888314082 0.35465313282565 15.999 > 2 15 O 0.92204888314082 0.64534686717435 0.64534686717435 15.999 > 3 16 O 0.64534686717435 0.64534686717435 0.92204888314082 15.999 > 4 17 O 0.64534686717435 0.35465313282565 0.07795111685918 15.999 > 5 18 O 0.57795111685918 0.85465313282565 0.14534686717435 15.999 > 6 19 O 0.64534686717435 0.92204888314082 0.64534686717435 15.999 > 7 20 O 0.85465313282565 0.57795111685918 0.14534686717435 15.999 > 8 21 O 0.64534686717435 0.07795111685918 0.35465313282565 15.999 > 9 22 O 0.35465313282565 0.64534686717435 0.07795111685918 15.999 > 10 23 O 0.85465313282565 0.85465313282565 0.42204888314082 15.999 > 11 24 O 0.07795111685918 0.64534686717435 0.35465313282565 15.999 > 12 *25 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 13 26 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 14 27 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 15 28 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 16 29 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 17 30 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 18 31 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 13 32 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 14 33 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 15 34 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 16 35 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 17 36 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 18 *37 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 19 38 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 19 *39 Ca 0.17625836590656 0.82374163409344 0.82374163409344 40.078 > 20 40 Ca 0.32374163409343 0.32374163409343 0.67625836590656 40.078 > 21 41 Ca 0.82374163409344 0.17625836590656 0.82374163409344 40.078 > 22 42 Ca 0.17625836590656 0.17625836590656 0.17625836590656 40.078 > 23 43 Ca 0.67625836590656 0.32374163409343 0.32374163409343 40.078 > 20 44 Ca 0.82374163409344 0.82374163409344 0.17625836590656 40.078 > 21 45 Ca 0.32374163409343 0.67625836590656 0.32374163409343 40.078 > 22 46 Ca 0.67625836590656 0.67625836590656 0.67625836590656 40.078 > 23 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8424767 0.0000000 0.0000000 0.0000000 2.8424767 0.0000000 0.0000000 0.0000000 2.8424767 -------------------------- Born effective charges -------------------------- 1 O -1.9328127 -0.0590647 -0.0590647 -0.0472308 -1.7510887 0.4846691 -0.0472308 0.4846691 -1.7510887 2 O -1.7510887 -0.0472308 0.4846691 -0.0590647 -1.9328127 -0.0590647 0.4846691 -0.0472308 -1.7510887 3 O -1.9328127 0.0590647 0.0590647 0.0472308 -1.7510887 0.4846691 0.0472308 0.4846691 -1.7510887 4 O -1.7510887 0.4846691 0.0472308 0.4846691 -1.7510887 0.0472308 0.0590647 0.0590647 -1.9328127 5 O -1.7510887 -0.4846691 -0.0472308 -0.4846691 -1.7510887 0.0472308 -0.0590647 0.0590647 -1.9328127 6 O -1.9328127 0.0590647 -0.0590647 0.0472308 -1.7510887 -0.4846691 -0.0472308 -0.4846691 -1.7510887 7 O -1.7510887 0.0472308 0.4846691 0.0590647 -1.9328127 0.0590647 0.4846691 0.0472308 -1.7510887 8 O -1.7510887 0.0472308 -0.4846691 0.0590647 -1.9328127 -0.0590647 -0.4846691 -0.0472308 -1.7510887 9 O -1.7510887 -0.0472308 -0.4846691 -0.0590647 -1.9328127 0.0590647 -0.4846691 0.0472308 -1.7510887 10 O -1.7510887 -0.4846691 0.0472308 -0.4846691 -1.7510887 -0.0472308 0.0590647 -0.0590647 -1.9328127 11 O -1.7510887 0.4846691 -0.0472308 0.4846691 -1.7510887 -0.0472308 -0.0590647 -0.0590647 -1.9328127 12 O -1.9328127 -0.0590647 0.0590647 -0.0472308 -1.7510887 -0.4846691 0.0472308 -0.4846691 -1.7510887 13 Al 2.4792220 -0.0230887 -0.0000000 0.0230887 2.4792220 0.0000000 0.0000000 0.0000000 2.4349785 14 Al 2.4792220 0.0230887 -0.0000000 -0.0230887 2.4792220 0.0000000 0.0000000 0.0000000 2.4349785 15 Al 2.4792220 0.0000000 0.0230887 -0.0000000 2.4349785 0.0000000 -0.0230887 0.0000000 2.4792220 16 Al 2.4792220 0.0000000 -0.0230887 -0.0000000 2.4349785 0.0000000 0.0230887 0.0000000 2.4792220 17 Al 2.4349785 0.0000000 -0.0000000 -0.0000000 2.4792220 0.0230887 0.0000000 -0.0230887 2.4792220 18 Al 2.4349785 0.0000000 -0.0000000 -0.0000000 2.4792220 -0.0230887 0.0000000 0.0230887 2.4792220 19 S -1.8185769 0.0000000 -0.0000000 -0.0000000 -1.8185769 0.0000000 0.0000000 0.0000000 -1.8185769 20 Ca 2.1929230 0.0146367 0.0146367 0.0146367 2.1929230 -0.0146367 0.0146367 -0.0146367 2.1929230 21 Ca 2.1929230 -0.0146367 0.0146367 -0.0146367 2.1929230 0.0146367 0.0146367 0.0146367 2.1929230 22 Ca 2.1929230 0.0146367 -0.0146367 0.0146367 2.1929230 0.0146367 -0.0146367 0.0146367 2.1929230 23 Ca 2.1929230 -0.0146367 -0.0146367 -0.0146367 2.1929230 -0.0146367 -0.0146367 -0.0146367 2.1929230 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 138/138 Permutation basis: 5613/5613 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 235 Number of blocks in projector: 235 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 95 Use standard eigh solver. Tree of FC basis block matrices: - (235, 224), data: False |-- (95, 89), data: True |-- (140, 135), data: True ----- Solver_atoms: 1 -- 46 / 46 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 160 - Time: 0.159 Solver_block: 160 / 160 - Time: 0.042 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.202 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 138/138 Permutation basis: 5613/5613 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 235 Number of blocks in projector: 235 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 95 Use standard eigh solver. Tree of FC basis block matrices: - (235, 224), data: False |-- (95, 89), data: True |-- (140, 135), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:03:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:03:38]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.506108849999999 4.506108849999999 4.506108849999999 b 4.506108849999999 -4.506108849999999 4.506108849999999 c 4.506108849999999 4.506108849999999 -4.506108849999999 Atomic positions (fractional): 1 O 0.70930626565130 0.27670201596647 0.27670201596647 15.999 2 O 0.27670201596647 0.70930626565130 0.27670201596647 15.999 3 O 0.29069373434870 0.56739575031517 0.56739575031517 15.999 4 O 0.56739575031517 0.56739575031517 0.29069373434870 15.999 5 O 0.43260424968483 0.72329798403353 1.00000000000000 15.999 6 O 0.00000000000000 0.72329798403353 0.43260424968483 15.999 7 O 0.56739575031517 0.29069373434870 0.56739575031517 15.999 8 O 0.72329798403353 0.00000000000000 0.43260424968483 15.999 9 O 0.43260424968483 1.00000000000000 0.72329798403353 15.999 10 O 0.72329798403353 0.43260424968483 1.00000000000000 15.999 11 O 0.27670201596647 0.27670201596647 0.70930626565130 15.999 12 O 1.00000000000000 0.43260424968483 0.72329798403353 15.999 13 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 14 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 15 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 16 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 17 Al 0.50000000000000 0.75000000000000 0.25000000000000 26.982 18 Al 0.50000000000000 0.25000000000000 0.75000000000000 26.982 19 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 20 Ca 0.64748326818687 0.00000000000000 0.00000000000000 40.078 21 Ca 0.00000000000000 0.00000000000000 0.64748326818687 40.078 22 Ca 0.00000000000000 0.64748326818687 0.00000000000000 40.078 23 Ca 0.35251673181313 0.35251673181313 0.35251673181313 40.078 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.012217699999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.012217699999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.012217699999999 Atomic positions (fractional): 1 O 0.42204888314082 0.85465313282565 0.85465313282565 15.999 > 1 2 O 0.85465313282565 0.42204888314082 0.85465313282565 15.999 > 2 3 O 0.42204888314082 0.14534686717435 0.14534686717435 15.999 > 3 4 O 0.14534686717435 0.14534686717435 0.42204888314082 15.999 > 4 5 O 0.14534686717435 0.85465313282565 0.57795111685918 15.999 > 5 6 O 0.07795111685918 0.35465313282565 0.64534686717435 15.999 > 6 7 O 0.14534686717435 0.42204888314082 0.14534686717435 15.999 > 7 8 O 0.35465313282565 0.07795111685918 0.64534686717435 15.999 > 8 9 O 0.14534686717435 0.57795111685918 0.85465313282565 15.999 > 9 10 O 0.85465313282565 0.14534686717435 0.57795111685918 15.999 > 10 11 O 0.35465313282565 0.35465313282565 0.92204888314082 15.999 > 11 12 O 0.57795111685918 0.14534686717435 0.85465313282565 15.999 > 12 13 O 0.92204888314082 0.35465313282565 0.35465313282565 15.999 > 1 14 O 0.35465313282565 0.92204888314082 0.35465313282565 15.999 > 2 15 O 0.92204888314082 0.64534686717435 0.64534686717435 15.999 > 3 16 O 0.64534686717435 0.64534686717435 0.92204888314082 15.999 > 4 17 O 0.64534686717435 0.35465313282565 0.07795111685918 15.999 > 5 18 O 0.57795111685918 0.85465313282565 0.14534686717435 15.999 > 6 19 O 0.64534686717435 0.92204888314082 0.64534686717435 15.999 > 7 20 O 0.85465313282565 0.57795111685918 0.14534686717435 15.999 > 8 21 O 0.64534686717435 0.07795111685918 0.35465313282565 15.999 > 9 22 O 0.35465313282565 0.64534686717435 0.07795111685918 15.999 > 10 23 O 0.85465313282565 0.85465313282565 0.42204888314082 15.999 > 11 24 O 0.07795111685918 0.64534686717435 0.35465313282565 15.999 > 12 25 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 25 26 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 26 27 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 27 28 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 28 29 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 29 30 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 30 31 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 25 32 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 26 33 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 27 34 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 28 35 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 29 36 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 30 37 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 37 38 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 37 39 Ca 0.17625836590656 0.82374163409344 0.82374163409344 40.078 > 39 40 Ca 0.32374163409343 0.32374163409343 0.67625836590656 40.078 > 40 41 Ca 0.82374163409344 0.17625836590656 0.82374163409344 40.078 > 41 42 Ca 0.17625836590656 0.17625836590656 0.17625836590656 40.078 > 42 43 Ca 0.67625836590656 0.32374163409343 0.32374163409343 40.078 > 39 44 Ca 0.82374163409344 0.82374163409344 0.17625836590656 40.078 > 40 45 Ca 0.32374163409343 0.67625836590656 0.32374163409343 40.078 > 41 46 Ca 0.67625836590656 0.67625836590656 0.67625836590656 40.078 > 42 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8424767 0.0000000 0.0000000 0.0000000 2.8424767 0.0000000 0.0000000 0.0000000 2.8424767 -------------------------- Born effective charges -------------------------- 1 O -1.9328127 -0.0590647 -0.0590647 -0.0472308 -1.7510887 0.4846691 -0.0472308 0.4846691 -1.7510887 2 O -1.7510887 -0.0472308 0.4846691 -0.0590647 -1.9328127 -0.0590647 0.4846691 -0.0472308 -1.7510887 3 O -1.9328127 0.0590647 0.0590647 0.0472308 -1.7510887 0.4846691 0.0472308 0.4846691 -1.7510887 4 O -1.7510887 0.4846691 0.0472308 0.4846691 -1.7510887 0.0472308 0.0590647 0.0590647 -1.9328127 5 O -1.7510887 -0.4846691 -0.0472308 -0.4846691 -1.7510887 0.0472308 -0.0590647 0.0590647 -1.9328127 6 O -1.9328127 0.0590647 -0.0590647 0.0472308 -1.7510887 -0.4846691 -0.0472308 -0.4846691 -1.7510887 7 O -1.7510887 0.0472308 0.4846691 0.0590647 -1.9328127 0.0590647 0.4846691 0.0472308 -1.7510887 8 O -1.7510887 0.0472308 -0.4846691 0.0590647 -1.9328127 -0.0590647 -0.4846691 -0.0472308 -1.7510887 9 O -1.7510887 -0.0472308 -0.4846691 -0.0590647 -1.9328127 0.0590647 -0.4846691 0.0472308 -1.7510887 10 O -1.7510887 -0.4846691 0.0472308 -0.4846691 -1.7510887 -0.0472308 0.0590647 -0.0590647 -1.9328127 11 O -1.7510887 0.4846691 -0.0472308 0.4846691 -1.7510887 -0.0472308 -0.0590647 -0.0590647 -1.9328127 12 O -1.9328127 -0.0590647 0.0590647 -0.0472308 -1.7510887 -0.4846691 0.0472308 -0.4846691 -1.7510887 13 Al 2.4792220 -0.0230887 -0.0000000 0.0230887 2.4792220 0.0000000 0.0000000 0.0000000 2.4349785 14 Al 2.4792220 0.0230887 -0.0000000 -0.0230887 2.4792220 0.0000000 0.0000000 0.0000000 2.4349785 15 Al 2.4792220 0.0000000 0.0230887 -0.0000000 2.4349785 0.0000000 -0.0230887 0.0000000 2.4792220 16 Al 2.4792220 0.0000000 -0.0230887 -0.0000000 2.4349785 0.0000000 0.0230887 0.0000000 2.4792220 17 Al 2.4349785 0.0000000 -0.0000000 -0.0000000 2.4792220 0.0230887 0.0000000 -0.0230887 2.4792220 18 Al 2.4349785 0.0000000 -0.0000000 -0.0000000 2.4792220 -0.0230887 0.0000000 0.0230887 2.4792220 19 S -1.8185769 0.0000000 -0.0000000 -0.0000000 -1.8185769 0.0000000 0.0000000 0.0000000 -1.8185769 20 Ca 2.1929230 0.0146367 0.0146367 0.0146367 2.1929230 -0.0146367 0.0146367 -0.0146367 2.1929230 21 Ca 2.1929230 -0.0146367 0.0146367 -0.0146367 2.1929230 0.0146367 0.0146367 0.0146367 2.1929230 22 Ca 2.1929230 0.0146367 -0.0146367 0.0146367 2.1929230 0.0146367 -0.0146367 0.0146367 2.1929230 23 Ca 2.1929230 -0.0146367 -0.0146367 -0.0146367 2.1929230 -0.0146367 -0.0146367 -0.0146367 2.1929230 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 39, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000012 (zyx) -0.00000012 (zyx) -0.00000012 (zxy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:03:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:03:42]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.506108849999999 4.506108849999999 4.506108849999999 b 4.506108849999999 -4.506108849999999 4.506108849999999 c 4.506108849999999 4.506108849999999 -4.506108849999999 Atomic positions (fractional): 1 O 0.70930626565130 0.27670201596647 0.27670201596647 15.999 2 O 0.27670201596647 0.70930626565130 0.27670201596647 15.999 3 O 0.29069373434870 0.56739575031517 0.56739575031517 15.999 4 O 0.56739575031517 0.56739575031517 0.29069373434870 15.999 5 O 0.43260424968483 0.72329798403353 1.00000000000000 15.999 6 O 0.00000000000000 0.72329798403353 0.43260424968483 15.999 7 O 0.56739575031517 0.29069373434870 0.56739575031517 15.999 8 O 0.72329798403353 0.00000000000000 0.43260424968483 15.999 9 O 0.43260424968483 1.00000000000000 0.72329798403353 15.999 10 O 0.72329798403353 0.43260424968483 1.00000000000000 15.999 11 O 0.27670201596647 0.27670201596647 0.70930626565130 15.999 12 O 1.00000000000000 0.43260424968483 0.72329798403353 15.999 13 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 14 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 15 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 16 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 17 Al 0.50000000000000 0.75000000000000 0.25000000000000 26.982 18 Al 0.50000000000000 0.25000000000000 0.75000000000000 26.982 19 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 20 Ca 0.64748326818687 0.00000000000000 0.00000000000000 40.078 21 Ca 0.00000000000000 0.00000000000000 0.64748326818687 40.078 22 Ca 0.00000000000000 0.64748326818687 0.00000000000000 40.078 23 Ca 0.35251673181313 0.35251673181313 0.35251673181313 40.078 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.012217699999999 0.000000000000000 0.000000000000000 b 0.000000000000000 9.012217699999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.012217699999999 Atomic positions (fractional): 1 O 0.42204888314082 0.85465313282565 0.85465313282565 15.999 > 1 2 O 0.85465313282565 0.42204888314082 0.85465313282565 15.999 > 2 3 O 0.42204888314082 0.14534686717435 0.14534686717435 15.999 > 3 4 O 0.14534686717435 0.14534686717435 0.42204888314082 15.999 > 4 5 O 0.14534686717435 0.85465313282565 0.57795111685918 15.999 > 5 6 O 0.07795111685918 0.35465313282565 0.64534686717435 15.999 > 6 7 O 0.14534686717435 0.42204888314082 0.14534686717435 15.999 > 7 8 O 0.35465313282565 0.07795111685918 0.64534686717435 15.999 > 8 9 O 0.14534686717435 0.57795111685918 0.85465313282565 15.999 > 9 10 O 0.85465313282565 0.14534686717435 0.57795111685918 15.999 > 10 11 O 0.35465313282565 0.35465313282565 0.92204888314082 15.999 > 11 12 O 0.57795111685918 0.14534686717435 0.85465313282565 15.999 > 12 13 O 0.92204888314082 0.35465313282565 0.35465313282565 15.999 > 1 14 O 0.35465313282565 0.92204888314082 0.35465313282565 15.999 > 2 15 O 0.92204888314082 0.64534686717435 0.64534686717435 15.999 > 3 16 O 0.64534686717435 0.64534686717435 0.92204888314082 15.999 > 4 17 O 0.64534686717435 0.35465313282565 0.07795111685918 15.999 > 5 18 O 0.57795111685918 0.85465313282565 0.14534686717435 15.999 > 6 19 O 0.64534686717435 0.92204888314082 0.64534686717435 15.999 > 7 20 O 0.85465313282565 0.57795111685918 0.14534686717435 15.999 > 8 21 O 0.64534686717435 0.07795111685918 0.35465313282565 15.999 > 9 22 O 0.35465313282565 0.64534686717435 0.07795111685918 15.999 > 10 23 O 0.85465313282565 0.85465313282565 0.42204888314082 15.999 > 11 24 O 0.07795111685918 0.64534686717435 0.35465313282565 15.999 > 12 25 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 25 26 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 26 27 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 27 28 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 28 29 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 29 30 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 30 31 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 25 32 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 26 33 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 27 34 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 28 35 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 29 36 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 30 37 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 37 38 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 37 39 Ca 0.17625836590656 0.82374163409344 0.82374163409344 40.078 > 39 40 Ca 0.32374163409343 0.32374163409343 0.67625836590656 40.078 > 40 41 Ca 0.82374163409344 0.17625836590656 0.82374163409344 40.078 > 41 42 Ca 0.17625836590656 0.17625836590656 0.17625836590656 40.078 > 42 43 Ca 0.67625836590656 0.32374163409343 0.32374163409343 40.078 > 39 44 Ca 0.82374163409344 0.82374163409344 0.17625836590656 40.078 > 40 45 Ca 0.32374163409343 0.67625836590656 0.32374163409343 40.078 > 41 46 Ca 0.67625836590656 0.67625836590656 0.67625836590656 40.078 > 42 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.8424767 0.0000000 0.0000000 0.0000000 2.8424767 0.0000000 0.0000000 0.0000000 2.8424767 -------------------------- Born effective charges -------------------------- 1 O -1.9328127 -0.0590647 -0.0590647 -0.0472308 -1.7510887 0.4846691 -0.0472308 0.4846691 -1.7510887 2 O -1.7510887 -0.0472308 0.4846691 -0.0590647 -1.9328127 -0.0590647 0.4846691 -0.0472308 -1.7510887 3 O -1.9328127 0.0590647 0.0590647 0.0472308 -1.7510887 0.4846691 0.0472308 0.4846691 -1.7510887 4 O -1.7510887 0.4846691 0.0472308 0.4846691 -1.7510887 0.0472308 0.0590647 0.0590647 -1.9328127 5 O -1.7510887 -0.4846691 -0.0472308 -0.4846691 -1.7510887 0.0472308 -0.0590647 0.0590647 -1.9328127 6 O -1.9328127 0.0590647 -0.0590647 0.0472308 -1.7510887 -0.4846691 -0.0472308 -0.4846691 -1.7510887 7 O -1.7510887 0.0472308 0.4846691 0.0590647 -1.9328127 0.0590647 0.4846691 0.0472308 -1.7510887 8 O -1.7510887 0.0472308 -0.4846691 0.0590647 -1.9328127 -0.0590647 -0.4846691 -0.0472308 -1.7510887 9 O -1.7510887 -0.0472308 -0.4846691 -0.0590647 -1.9328127 0.0590647 -0.4846691 0.0472308 -1.7510887 10 O -1.7510887 -0.4846691 0.0472308 -0.4846691 -1.7510887 -0.0472308 0.0590647 -0.0590647 -1.9328127 11 O -1.7510887 0.4846691 -0.0472308 0.4846691 -1.7510887 -0.0472308 -0.0590647 -0.0590647 -1.9328127 12 O -1.9328127 -0.0590647 0.0590647 -0.0472308 -1.7510887 -0.4846691 0.0472308 -0.4846691 -1.7510887 13 Al 2.4792220 -0.0230887 -0.0000000 0.0230887 2.4792220 0.0000000 0.0000000 0.0000000 2.4349785 14 Al 2.4792220 0.0230887 -0.0000000 -0.0230887 2.4792220 0.0000000 0.0000000 0.0000000 2.4349785 15 Al 2.4792220 0.0000000 0.0230887 -0.0000000 2.4349785 0.0000000 -0.0230887 0.0000000 2.4792220 16 Al 2.4792220 0.0000000 -0.0230887 -0.0000000 2.4349785 0.0000000 0.0230887 0.0000000 2.4792220 17 Al 2.4349785 0.0000000 -0.0000000 -0.0000000 2.4792220 0.0230887 0.0000000 -0.0230887 2.4792220 18 Al 2.4349785 0.0000000 -0.0000000 -0.0000000 2.4792220 -0.0230887 0.0000000 0.0230887 2.4792220 19 S -1.8185769 0.0000000 -0.0000000 -0.0000000 -1.8185769 0.0000000 0.0000000 0.0000000 -1.8185769 20 Ca 2.1929230 0.0146367 0.0146367 0.0146367 2.1929230 -0.0146367 0.0146367 -0.0146367 2.1929230 21 Ca 2.1929230 -0.0146367 0.0146367 -0.0146367 2.1929230 0.0146367 0.0146367 0.0146367 2.1929230 22 Ca 2.1929230 0.0146367 -0.0146367 0.0146367 2.1929230 0.0146367 -0.0146367 0.0146367 2.1929230 23 Ca 2.1929230 -0.0146367 -0.0146367 -0.0146367 2.1929230 -0.0146367 -0.0146367 -0.0146367 2.1929230 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000012 (zyx) -0.00000012 (zyx) -0.00000012 (zxy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.58, Number of G-points: 321, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/29) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 29 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.013 ( -0.000 0.000 0.000) 0.000 2.013 ( -0.000 -0.000 0.000) 0.000 2.013 ( -0.000 -0.000 0.000) 0.000 2.872 ( 0.000 0.000 0.000) 0.000 2.872 ( -0.000 0.000 0.000) 0.000 2.872 ( -0.000 -0.000 0.000) 0.000 4.545 ( 0.000 0.000 0.000) 0.000 4.545 ( 0.000 0.000 0.000) 0.000 4.545 ( 0.000 0.000 0.000) 0.000 5.274 ( 0.000 -0.000 0.000) 0.000 5.357 ( -0.000 -0.000 0.000) 0.000 5.563 ( 0.000 0.000 0.000) 0.000 5.563 ( 0.000 0.000 0.000) 0.000 5.563 ( -0.000 0.000 0.000) 0.000 5.646 ( -0.000 0.000 0.000) 0.000 5.646 ( 0.000 0.000 0.000) 0.000 6.594 ( -0.000 -0.000 0.000) 0.000 6.594 ( -0.000 0.000 0.000) 0.000 6.594 ( 0.000 -0.000 0.000) 0.000 7.373 ( 0.000 0.000 0.000) 0.000 7.373 ( 0.000 0.000 0.000) 0.000 7.373 ( -0.000 0.000 0.000) 0.000 7.712 ( 0.000 0.000 0.000) 0.000 7.712 ( 0.000 0.000 0.000) 0.000 8.157 ( 0.000 0.000 0.000) 0.000 8.338 ( -0.000 -0.000 0.000) 0.000 8.338 ( 0.000 -0.000 0.000) 0.000 8.338 ( -0.000 0.000 0.000) 0.000 9.137 ( 0.000 0.000 0.000) 0.000 9.137 ( -0.000 -0.000 0.000) 0.000 9.137 ( -0.000 -0.000 0.000) 0.000 11.692 ( 0.000 0.000 0.000) 0.000 11.692 ( 0.000 0.000 0.000) 0.000 11.692 ( 0.000 0.000 0.000) 0.000 12.087 ( 0.000 0.000 0.000) 0.000 12.087 ( 0.000 0.000 0.000) 0.000 12.087 ( -0.000 0.000 0.000) 0.000 12.792 ( 0.000 0.000 0.000) 0.000 12.792 ( 0.000 0.000 0.000) 0.000 12.792 ( 0.000 -0.000 0.000) 0.000 13.829 ( -0.000 -0.000 0.000) 0.000 13.829 ( -0.000 0.000 0.000) 0.000 15.437 ( 0.000 0.000 0.000) 0.000 16.232 ( 0.000 0.000 0.000) 0.000 16.232 ( 0.000 0.000 0.000) 0.000 16.232 ( 0.000 0.000 0.000) 0.000 16.732 ( -0.000 0.000 0.000) 0.000 16.732 ( 0.000 0.000 0.000) 0.000 19.411 ( -0.000 0.000 0.000) 0.000 19.411 ( -0.000 -0.000 0.000) 0.000 19.411 ( 0.000 0.000 0.000) 0.000 20.615 ( -0.000 -0.000 0.000) 0.000 20.615 ( 0.000 0.000 0.000) 0.000 20.615 ( 0.000 0.000 0.000) 0.000 23.571 ( -0.000 0.000 0.000) 0.000 24.376 ( -0.000 -0.000 0.000) 0.000 24.376 ( -0.000 -0.000 0.000) 0.000 24.376 ( 0.000 -0.000 0.000) 0.000 24.920 ( 0.000 0.000 0.000) 0.000 24.920 ( 0.000 0.000 0.000) 0.000 24.920 ( 0.000 -0.000 0.000) 0.000 25.467 ( -0.000 0.000 0.000) 0.000 25.467 ( 0.000 0.000 0.000) 0.000 26.103 ( 0.000 0.000 0.000) 0.000 26.103 ( 0.000 0.000 0.000) 0.000 26.103 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/29) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( 0.000 25.814 25.814) 36.507 0.753 ( 0.000 26.118 26.118) 36.936 1.420 ( 0.000 49.603 49.603) 70.149 2.014 ( 0.000 1.188 1.188) 1.680 2.052 ( 0.000 2.476 2.476) 3.501 2.098 ( 0.000 6.103 6.103) 8.631 2.970 ( 0.000 6.973 6.973) 9.862 3.053 ( 0.000 11.580 11.580) 16.377 3.407 ( 0.000 7.709 7.709) 10.902 4.125 ( 0.000 -22.275 -22.275) 31.502 4.465 ( 0.000 -5.715 -5.715) 8.083 4.477 ( 0.000 -4.800 -4.800) 6.788 4.977 ( 0.000 -11.369 -11.369) 16.078 5.458 ( 0.000 -6.376 -6.376) 9.018 5.471 ( 0.000 -9.986 -9.986) 14.123 5.589 ( 0.000 -0.024 -0.024) 0.034 5.605 ( 0.000 3.967 3.967) 5.610 5.670 ( 0.000 7.316 7.316) 10.346 6.045 ( 0.000 24.079 24.079) 34.053 6.496 ( 0.000 -6.955 -6.955) 9.836 6.577 ( 0.000 -1.619 -1.619) 2.289 6.718 ( 0.000 0.791 0.791) 1.118 7.326 ( 0.000 -1.608 -1.608) 2.275 7.349 ( 0.000 -1.569 -1.569) 2.219 7.620 ( 0.000 -7.253 -7.253) 10.258 7.863 ( 0.000 8.772 8.772) 12.406 7.939 ( 0.000 -0.726 -0.726) 1.027 8.199 ( 0.000 2.061 2.061) 2.915 8.340 ( 0.000 0.138 0.138) 0.195 8.345 ( 0.000 0.469 0.469) 0.663 8.360 ( 0.000 1.427 1.427) 2.018 9.161 ( 0.000 2.094 2.094) 2.961 9.163 ( 0.000 1.667 1.667) 2.358 9.221 ( 0.000 5.375 5.375) 7.602 11.455 ( 0.000 -14.624 -14.624) 20.681 11.506 ( 0.000 -11.414 -11.414) 16.142 11.649 ( 0.000 -2.944 -2.944) 4.163 12.036 ( 0.000 -4.729 -4.729) 6.688 12.165 ( 0.000 3.490 3.490) 4.936 12.696 ( 0.000 -6.563 -6.563) 9.281 12.834 ( 0.000 2.754 2.754) 3.894 12.840 ( 0.000 3.250 3.250) 4.597 13.223 ( 0.000 -6.194 -6.194) 8.760 13.863 ( 0.000 2.022 2.022) 2.859 13.920 ( 0.000 5.799 5.799) 8.201 15.465 ( 0.000 1.815 1.815) 2.567 16.067 ( 0.000 -7.750 -7.750) 10.960 16.190 ( 0.000 -2.387 -2.387) 3.376 16.322 ( 0.000 6.250 6.250) 8.839 16.857 ( 0.000 8.092 8.092) 11.443 17.010 ( 0.000 15.588 15.588) 22.045 19.328 ( 0.000 -5.276 -5.276) 7.461 19.357 ( 0.000 -3.566 -3.566) 5.043 19.690 ( 0.000 -4.031 -4.031) 5.700 20.509 ( 0.000 -7.425 -7.425) 10.501 20.661 ( 0.000 3.496 3.496) 4.944 21.170 ( 0.000 5.316 5.316) 7.518 23.611 ( 0.000 2.769 2.769) 3.916 24.354 ( 0.000 -1.614 -1.614) 2.282 24.368 ( 0.000 -0.557 -0.557) 0.787 24.917 ( 0.000 -0.214 -0.214) 0.303 24.925 ( 0.000 0.320 0.320) 0.453 24.928 ( 0.000 0.564 0.564) 0.798 25.409 ( 0.000 -3.687 -3.687) 5.214 25.485 ( 0.000 1.251 1.251) 1.769 26.097 ( 0.000 -0.390 -0.390) 0.552 26.120 ( 0.000 1.211 1.211) 1.713 26.143 ( 0.000 2.345 2.345) 3.316 26.612 ( 0.000 -0.840 -0.840) 1.187 ======================= Grid point 2 (3/29) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.398 ( 0.000 18.638 18.638) 26.358 1.411 ( 0.000 22.260 22.260) 31.480 2.032 ( 0.000 3.002 3.002) 4.245 2.141 ( 0.000 3.874 3.874) 5.478 2.326 ( 0.000 9.211 9.211) 13.026 2.776 ( 0.000 43.481 43.481) 61.492 3.235 ( 0.000 11.154 11.154) 15.774 3.342 ( 0.000 -8.347 -8.347) 11.805 3.491 ( 0.000 9.707 9.707) 13.727 3.860 ( 0.000 11.713 11.713) 16.565 4.235 ( 0.000 -10.596 -10.596) 14.985 4.299 ( 0.000 -6.821 -6.821) 9.647 4.725 ( 0.000 -7.761 -7.761) 10.976 5.129 ( 0.000 -12.318 -12.318) 17.421 5.236 ( 0.000 -9.091 -9.091) 12.856 5.545 ( 0.000 -3.763 -3.763) 5.322 5.572 ( 0.000 -2.351 -2.351) 3.325 5.911 ( 0.000 5.112 5.112) 7.230 6.218 ( 0.000 -10.893 -10.893) 15.405 6.466 ( 0.000 -7.178 -7.178) 10.151 6.754 ( 0.000 1.463 1.463) 2.069 6.791 ( 0.000 27.623 27.623) 39.066 7.232 ( 0.000 -10.531 -10.531) 14.892 7.319 ( 0.000 1.079 1.079) 1.526 7.407 ( 0.000 -2.773 -2.773) 3.921 7.952 ( 0.000 1.220 1.220) 1.725 8.117 ( 0.000 8.607 8.607) 12.172 8.226 ( 0.000 -0.426 -0.426) 0.603 8.346 ( 0.000 0.300 0.300) 0.425 8.361 ( 0.000 0.622 0.622) 0.880 8.403 ( 0.000 1.408 1.408) 1.991 9.209 ( 0.000 1.196 1.196) 1.691 9.277 ( 0.000 6.359 6.359) 8.992 9.424 ( 0.000 9.035 9.035) 12.777 10.977 ( 0.000 -18.671 -18.671) 26.404 11.122 ( 0.000 -15.713 -15.713) 22.221 11.540 ( 0.000 -4.576 -4.576) 6.472 11.853 ( 0.000 -7.248 -7.248) 10.250 12.209 ( 0.000 -0.834 -0.834) 1.180 12.465 ( 0.000 -9.156 -9.156) 12.949 12.911 ( 0.000 2.316 2.316) 3.275 12.956 ( 0.000 4.713 4.713) 6.665 13.049 ( 0.000 -5.159 -5.159) 7.295 13.922 ( 0.000 2.070 2.070) 2.927 14.102 ( 0.000 6.571 6.571) 9.292 15.518 ( 0.000 1.682 1.682) 2.378 15.894 ( 0.000 -4.486 -4.486) 6.344 16.128 ( 0.000 -1.867 -1.867) 2.641 16.553 ( 0.000 9.725 9.725) 13.754 17.123 ( 0.000 10.151 10.151) 14.356 17.472 ( 0.000 16.738 16.738) 23.671 19.155 ( 0.000 -6.788 -6.788) 9.599 19.241 ( 0.000 -4.067 -4.067) 5.752 19.525 ( 0.000 -7.205 -7.205) 10.190 20.224 ( 0.000 -12.569 -12.569) 17.775 20.796 ( 0.000 5.580 5.580) 7.892 21.343 ( 0.000 6.505 6.505) 9.199 23.718 ( 0.000 4.753 4.753) 6.722 24.287 ( 0.000 -3.133 -3.133) 4.430 24.349 ( 0.000 -0.750 -0.750) 1.060 24.909 ( 0.000 -0.316 -0.316) 0.447 24.935 ( 0.000 0.397 0.397) 0.561 24.948 ( 0.000 0.779 0.779) 1.102 25.294 ( 0.000 -4.148 -4.148) 5.866 25.529 ( 0.000 1.722 1.722) 2.435 26.082 ( 0.000 -0.625 -0.625) 0.884 26.163 ( 0.000 1.710 1.710) 2.418 26.193 ( 0.000 0.750 0.750) 1.061 26.597 ( 0.000 0.061 0.061) 0.086 ======================= Grid point 3 (4/29) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( 0.000 -2.835 -2.835) 4.010 1.952 ( 0.000 16.132 16.132) 22.814 2.157 ( 0.000 5.842 5.842) 8.262 2.259 ( 0.000 4.158 4.158) 5.880 2.520 ( 0.000 3.354 3.354) 4.743 3.123 ( 0.000 2.073 2.073) 2.931 3.502 ( 0.000 6.385 6.385) 9.030 3.636 ( 0.000 15.825 15.825) 22.380 3.860 ( 0.000 -12.527 -12.527) 17.716 4.195 ( 0.000 31.844 31.844) 45.034 4.217 ( 0.000 2.242 2.242) 3.171 4.281 ( 0.000 14.917 14.917) 21.095 4.471 ( 0.000 -9.579 -9.579) 13.546 4.916 ( 0.000 -2.268 -2.268) 3.207 4.992 ( 0.000 -7.115 -7.115) 10.062 5.384 ( 0.000 -11.653 -11.653) 16.479 5.445 ( 0.000 -2.977 -2.977) 4.211 5.897 ( 0.000 -8.422 -8.422) 11.910 5.979 ( 0.000 -4.895 -4.895) 6.923 6.181 ( 0.000 -10.881 -10.881) 15.387 6.752 ( 0.000 -3.503 -3.503) 4.954 6.914 ( 0.000 -7.147 -7.147) 10.108 7.317 ( 0.000 2.666 2.666) 3.770 7.421 ( 0.000 1.622 1.622) 2.294 7.579 ( 0.000 23.480 23.480) 33.206 7.999 ( 0.000 2.333 2.333) 3.300 8.183 ( 0.000 -2.496 -2.496) 3.530 8.279 ( 0.000 1.230 1.230) 1.739 8.356 ( 0.000 0.463 0.463) 0.655 8.373 ( 0.000 0.217 0.217) 0.307 8.442 ( 0.000 1.994 1.994) 2.820 9.208 ( 0.000 -1.450 -1.450) 2.051 9.471 ( 0.000 6.246 6.246) 8.834 9.725 ( 0.000 12.806 12.806) 18.110 10.490 ( 0.000 -14.741 -14.741) 20.848 10.659 ( 0.000 -17.102 -17.102) 24.186 11.422 ( 0.000 -3.463 -3.463) 4.898 11.683 ( 0.000 -4.490 -4.490) 6.349 12.129 ( 0.000 -3.947 -3.947) 5.582 12.244 ( 0.000 -5.895 -5.895) 8.337 12.953 ( 0.000 0.772 0.772) 1.092 12.959 ( 0.000 -1.480 -1.480) 2.092 13.078 ( 0.000 3.488 3.488) 4.933 13.969 ( 0.000 1.216 1.216) 1.720 14.254 ( 0.000 4.031 4.031) 5.701 15.547 ( 0.000 0.401 0.401) 0.567 15.816 ( 0.000 -1.359 -1.359) 1.921 16.089 ( 0.000 -0.897 -0.897) 1.269 16.813 ( 0.000 7.945 7.945) 11.235 17.367 ( 0.000 6.581 6.581) 9.308 17.893 ( 0.000 12.683 12.683) 17.937 18.966 ( 0.000 -6.440 -6.440) 9.108 19.177 ( 0.000 0.014 0.014) 0.020 19.337 ( 0.000 -5.506 -5.506) 7.786 19.858 ( 0.000 -12.681 -12.681) 17.934 20.935 ( 0.000 3.881 3.881) 5.488 21.500 ( 0.000 4.351 4.351) 6.153 23.863 ( 0.000 5.431 5.431) 7.681 24.183 ( 0.000 -4.299 -4.299) 6.079 24.330 ( 0.000 -0.510 -0.510) 0.721 24.901 ( 0.000 -0.233 -0.233) 0.330 24.945 ( 0.000 0.247 0.247) 0.349 24.968 ( 0.000 0.566 0.566) 0.800 25.197 ( 0.000 -2.563 -2.563) 3.624 25.571 ( 0.000 1.212 1.212) 1.713 26.066 ( 0.000 -0.512 -0.512) 0.724 26.185 ( 0.000 -0.928 -0.928) 1.312 26.206 ( 0.000 1.206 1.206) 1.705 26.614 ( 0.000 0.914 0.914) 1.293 ======================= Grid point 4 (5/29) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 0.000 0.000 0.000) 0.000 2.225 ( 0.000 0.000 0.000) 0.000 2.248 ( 0.000 0.000 0.000) 0.000 2.321 ( 0.000 0.000 0.000) 0.000 2.528 ( 0.000 0.000 0.000) 0.000 3.320 ( 0.000 0.000 0.000) 0.000 3.529 ( 0.000 0.000 0.000) 0.000 3.583 ( 0.000 0.000 0.000) 0.000 3.856 ( 0.000 0.000 0.000) 0.000 4.233 ( 0.000 0.000 0.000) 0.000 4.393 ( 0.000 0.000 0.000) 0.000 4.511 ( 0.000 0.000 0.000) 0.000 4.720 ( 0.000 -0.000 -0.000) 0.000 4.966 ( 0.000 0.000 0.000) 0.000 5.085 ( 0.000 0.000 0.000) 0.000 5.102 ( 0.000 0.000 0.000) 0.000 5.400 ( 0.000 0.000 0.000) 0.000 5.487 ( 0.000 -0.000 -0.000) 0.000 5.923 ( 0.000 0.000 0.000) 0.000 6.039 ( 0.000 -0.000 -0.000) 0.000 6.649 ( 0.000 0.000 0.000) 0.000 6.857 ( 0.000 0.000 0.000) 0.000 7.343 ( 0.000 0.000 0.000) 0.000 7.449 ( 0.000 0.000 0.000) 0.000 8.063 ( 0.000 0.000 0.000) 0.000 8.092 ( 0.000 -0.000 -0.000) 0.000 8.116 ( 0.000 0.000 0.000) 0.000 8.147 ( 0.000 0.000 0.000) 0.000 8.364 ( 0.000 0.000 0.000) 0.000 8.376 ( 0.000 0.000 0.000) 0.000 8.489 ( 0.000 0.000 0.000) 0.000 9.167 ( 0.000 0.000 0.000) 0.000 9.565 ( 0.000 0.000 0.000) 0.000 10.047 ( 0.000 0.000 0.000) 0.000 10.266 ( 0.000 0.000 0.000) 0.000 10.277 ( 0.000 0.000 0.000) 0.000 11.371 ( 0.000 0.000 0.000) 0.000 11.619 ( 0.000 0.000 0.000) 0.000 12.061 ( 0.000 0.000 0.000) 0.000 12.161 ( 0.000 0.000 0.000) 0.000 12.943 ( 0.000 0.000 0.000) 0.000 12.962 ( 0.000 0.000 0.000) 0.000 13.129 ( 0.000 0.000 0.000) 0.000 13.987 ( 0.000 0.000 0.000) 0.000 14.312 ( 0.000 0.000 0.000) 0.000 15.550 ( 0.000 0.000 0.000) 0.000 15.800 ( 0.000 0.000 0.000) 0.000 16.077 ( 0.000 0.000 0.000) 0.000 16.934 ( 0.000 0.000 0.000) 0.000 17.460 ( 0.000 0.000 0.000) 0.000 18.095 ( 0.000 0.000 0.000) 0.000 18.854 ( 0.000 0.000 0.000) 0.000 19.209 ( 0.000 0.000 0.000) 0.000 19.256 ( 0.000 0.000 0.000) 0.000 19.638 ( 0.000 0.000 0.000) 0.000 20.991 ( 0.000 0.000 0.000) 0.000 21.564 ( 0.000 0.000 0.000) 0.000 23.977 ( 0.000 0.000 0.000) 0.000 24.085 ( 0.000 -0.000 -0.000) 0.000 24.323 ( 0.000 0.000 0.000) 0.000 24.898 ( 0.000 0.000 0.000) 0.000 24.948 ( 0.000 0.000 0.000) 0.000 24.976 ( 0.000 0.000 0.000) 0.000 25.160 ( 0.000 0.000 0.000) 0.000 25.589 ( 0.000 0.000 0.000) 0.000 26.058 ( 0.000 0.000 0.000) 0.000 26.168 ( 0.000 0.000 0.000) 0.000 26.223 ( 0.000 0.000 0.000) 0.000 26.630 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/29) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 13.497 13.497 27.142) 33.182 1.245 ( 12.542 12.542 27.202) 32.474 2.014 ( 4.472 4.472 -1.864) 6.593 2.134 ( 0.451 0.451 10.772) 10.791 2.261 ( 5.242 5.242 12.307) 14.367 2.445 ( 24.045 24.045 52.462) 62.519 3.155 ( 4.658 4.658 4.967) 8.250 3.281 ( 4.593 4.593 19.558) 20.608 3.514 ( -0.294 -0.294 -4.045) 4.067 3.820 ( 3.139 3.139 -2.199) 4.954 4.309 ( -5.153 -5.153 -11.434) 13.559 4.347 ( -4.418 -4.418 -8.054) 10.193 4.770 ( -5.204 -5.204 -9.630) 12.121 5.209 ( -8.064 -8.064 -15.174) 18.982 5.317 ( -11.260 -11.260 -4.575) 16.568 5.571 ( -1.539 -1.539 -5.074) 5.522 5.582 ( -0.096 -0.096 -2.266) 2.270 5.867 ( 2.212 2.212 12.395) 12.783 6.352 ( -3.720 -3.720 -12.645) 13.696 6.484 ( -2.423 -2.423 0.697) 3.497 6.576 ( 16.566 16.566 25.545) 34.661 6.731 ( 3.451 3.451 -3.912) 6.255 7.284 ( -1.983 -1.983 -2.383) 3.681 7.314 ( -1.214 -1.214 0.903) 1.941 7.535 ( 1.351 1.351 -18.849) 18.945 7.778 ( 6.174 6.174 -3.442) 9.385 8.123 ( -6.029 -6.029 19.558) 21.335 8.249 ( -2.660 -2.660 5.526) 6.685 8.339 ( 0.359 0.359 -0.427) 0.663 8.345 ( 0.923 0.923 -0.918) 1.596 8.407 ( 0.941 0.941 3.567) 3.807 9.213 ( 1.968 1.968 4.182) 5.023 9.213 ( 1.146 1.146 3.916) 4.239 9.364 ( 5.091 5.091 9.392) 11.834 11.160 ( -8.935 -8.935 -19.896) 23.570 11.182 ( -8.274 -8.274 -20.111) 23.268 11.575 ( -6.597 -6.597 -1.338) 9.425 11.960 ( -5.431 -5.431 -8.134) 11.187 12.132 ( -6.153 -6.153 5.158) 10.116 12.533 ( -5.453 -5.453 -9.694) 12.387 12.888 ( 3.820 3.820 0.991) 5.492 12.902 ( 2.604 2.604 2.804) 4.629 13.211 ( 14.362 14.362 -15.493) 25.546 13.753 ( 7.775 7.775 -11.669) 16.033 14.138 ( -6.362 -6.362 21.000) 22.846 15.506 ( 1.438 1.438 2.039) 2.880 15.900 ( 1.858 1.858 -13.700) 13.950 16.202 ( -10.663 -10.663 10.709) 18.496 16.447 ( 2.840 2.840 11.662) 12.334 17.088 ( 12.281 12.281 7.816) 19.046 17.316 ( 4.564 4.564 22.661) 23.562 19.203 ( -2.830 -2.830 -9.680) 10.474 19.251 ( -2.043 -2.043 -6.503) 7.116 19.608 ( -2.367 -2.367 -6.978) 7.739 20.431 ( -8.334 -8.334 -4.469) 12.604 20.569 ( -7.170 -7.170 2.697) 10.493 21.356 ( 15.600 15.600 2.298) 22.182 23.684 ( 2.335 2.335 5.163) 6.128 24.324 ( -1.924 -1.924 -1.691) 3.203 24.338 ( -1.583 -1.583 -1.046) 2.471 24.910 ( -0.466 -0.466 -0.190) 0.686 24.936 ( 0.511 0.511 0.452) 0.852 24.940 ( 0.525 0.525 0.649) 0.986 25.335 ( 2.324 2.324 -9.689) 10.231 25.505 ( -1.607 -1.607 4.762) 5.277 26.069 ( -2.595 -2.595 -0.042) 3.670 26.169 ( 2.482 2.482 1.050) 3.664 26.201 ( 2.194 2.194 3.109) 4.392 26.582 ( -2.744 -2.744 0.109) 3.882 ======================= Grid point 11 (7/29) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( 9.582 5.857 10.305) 15.242 1.773 ( 4.111 14.611 20.744) 25.704 2.092 ( 5.845 5.352 3.849) 8.810 2.263 ( -0.208 -2.291 10.519) 10.768 2.529 ( 6.522 4.138 13.578) 15.622 2.970 ( -14.129 0.379 -7.741) 16.115 3.405 ( 4.531 12.473 16.690) 21.323 3.555 ( 11.624 2.919 20.297) 23.571 3.827 ( 6.181 25.143 27.748) 37.952 4.011 ( -1.929 -9.434 -11.088) 14.686 4.146 ( 8.014 14.590 9.432) 19.132 4.197 ( 0.380 0.553 0.341) 0.753 4.590 ( -4.015 -7.622 -5.116) 10.019 4.893 ( -6.196 -7.098 -10.965) 14.457 5.084 ( -12.200 -13.169 -2.564) 18.133 5.439 ( -2.832 -3.287 -8.252) 9.323 5.473 ( -5.571 -7.444 -8.232) 12.418 5.992 ( 0.705 -2.309 3.970) 4.647 6.106 ( 6.222 -2.441 -11.741) 13.510 6.361 ( 1.435 -10.195 -5.336) 11.596 6.715 ( -3.304 3.452 -4.243) 6.390 7.060 ( 6.823 -4.602 -12.404) 14.886 7.243 ( 4.659 9.688 6.643) 12.637 7.350 ( 2.072 11.041 9.875) 14.957 7.382 ( -0.732 2.455 1.443) 2.941 7.867 ( -0.629 9.621 -1.542) 9.764 8.213 ( -0.738 -2.273 -1.883) 3.043 8.294 ( -3.495 -4.439 8.709) 10.381 8.341 ( 0.387 0.635 0.191) 0.768 8.369 ( -4.449 -4.575 9.335) 11.308 8.472 ( 1.839 -0.621 5.397) 5.735 9.249 ( 1.368 -3.099 2.638) 4.293 9.359 ( -2.462 5.793 7.287) 9.629 9.612 ( 5.619 9.290 11.701) 15.962 10.695 ( -1.231 -13.860 -19.697) 24.116 10.788 ( -8.674 -9.437 -20.319) 24.024 11.449 ( -4.819 -5.649 -3.376) 8.157 11.731 ( -1.948 -4.026 -11.750) 12.573 12.118 ( -9.713 -6.657 4.104) 12.470 12.311 ( -4.390 -7.966 -7.600) 11.853 12.945 ( 3.335 3.358 -0.936) 4.824 12.984 ( 1.279 5.880 0.425) 6.033 13.155 ( 20.190 3.752 -8.410) 22.191 13.773 ( 1.954 19.369 -15.095) 24.634 14.310 ( -2.996 -7.876 18.001) 19.875 15.546 ( 1.351 1.236 0.684) 1.954 15.776 ( 0.645 3.981 -9.889) 10.679 16.189 ( -6.616 -14.527 13.442) 20.869 16.705 ( 0.101 6.545 13.970) 15.428 17.336 ( 8.432 6.493 7.584) 13.068 17.706 ( -2.151 8.756 17.956) 20.092 19.027 ( -0.832 -2.653 -9.028) 9.447 19.159 ( -0.546 0.754 -4.122) 4.226 19.438 ( 1.404 -4.560 -9.036) 10.218 20.117 ( 2.625 -20.402 -6.410) 21.546 20.618 ( -24.473 5.147 1.088) 25.032 21.599 ( 22.371 14.395 1.233) 26.631 23.809 ( 1.622 3.654 6.552) 7.675 24.244 ( -0.529 -4.754 -2.611) 5.449 24.310 ( -3.474 -0.571 -1.051) 3.674 24.900 ( -0.594 -0.450 -0.219) 0.777 24.947 ( 0.806 0.341 0.319) 0.931 24.959 ( 0.230 0.853 0.502) 1.016 25.230 ( 4.374 2.661 -9.518) 10.808 25.565 ( -1.653 -1.439 6.085) 6.468 26.030 ( -5.011 -2.251 -0.610) 5.527 26.209 ( 2.419 1.286 0.269) 2.753 26.249 ( 4.085 -0.904 2.415) 4.831 26.564 ( -5.084 -0.530 1.029) 5.214 ======================= Grid point 12 (8/29) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( 13.647 -2.661 -6.844) 15.497 2.119 ( -4.601 9.851 0.976) 10.916 2.272 ( 4.900 0.394 14.564) 15.371 2.353 ( 1.079 -4.230 7.417) 8.606 2.664 ( 9.645 -5.945 7.339) 13.499 3.111 ( -10.298 13.020 10.268) 19.519 3.538 ( -5.613 -0.748 2.133) 6.051 3.612 ( -7.964 -12.469 -13.760) 20.205 3.872 ( 9.945 4.570 6.658) 12.810 4.244 ( -0.068 2.313 2.776) 3.614 4.319 ( 3.111 9.770 -5.767) 11.764 4.529 ( 4.461 5.162 10.278) 12.336 4.707 ( 1.891 0.555 10.282) 10.470 4.804 ( -4.321 11.085 8.440) 14.587 4.993 ( -8.473 0.309 14.471) 16.771 5.139 ( -9.371 -13.723 -11.012) 19.935 5.304 ( -6.529 -4.554 -5.220) 9.520 5.851 ( 13.121 -8.579 -12.772) 20.220 5.983 ( 10.661 -1.192 -6.856) 12.731 6.142 ( 5.216 -8.991 1.852) 10.558 6.683 ( 0.174 -1.337 -4.523) 4.719 6.795 ( -4.178 -0.565 -7.275) 8.408 7.293 ( -6.252 6.427 -5.540) 10.539 7.407 ( -2.067 0.423 1.248) 2.451 7.844 ( 3.809 19.120 2.313) 19.633 8.033 ( 3.701 8.368 9.750) 13.371 8.123 ( -1.176 -1.907 -4.447) 4.980 8.269 ( 1.551 -2.087 -4.636) 5.315 8.352 ( 0.202 1.883 -1.471) 2.398 8.435 ( -6.212 -13.220 15.056) 20.977 8.544 ( -0.310 -6.456 11.250) 12.974 9.189 ( -2.454 -5.904 -0.299) 6.401 9.516 ( -4.017 2.410 4.819) 6.721 9.937 ( 3.862 13.002 11.976) 18.094 10.326 ( 1.752 -4.778 -12.240) 13.256 10.377 ( -2.910 -11.343 -15.620) 19.523 11.357 ( -2.511 -0.832 -2.791) 3.845 11.570 ( -2.888 3.155 -9.525) 10.442 12.082 ( -4.648 -4.940 3.918) 7.833 12.139 ( -6.526 -7.883 -0.187) 10.235 12.957 ( 3.293 3.283 -3.275) 5.687 13.062 ( 2.393 5.681 -1.292) 6.299 13.109 ( 15.890 1.605 -4.009) 16.467 13.822 ( 1.772 19.437 -17.378) 26.132 14.409 ( -1.477 -9.879 13.659) 16.922 15.558 ( 1.524 0.480 -0.339) 1.633 15.729 ( -0.486 6.153 -7.490) 9.706 16.180 ( -5.234 -15.293 14.978) 22.036 16.946 ( 2.926 1.786 9.451) 10.054 17.451 ( -0.200 -0.079 2.929) 2.937 17.995 ( -8.087 3.483 8.928) 12.540 18.900 ( 4.697 -0.144 -5.470) 7.212 19.182 ( 2.805 7.402 -1.695) 8.095 19.279 ( 2.376 -2.192 -5.845) 6.680 19.784 ( 2.530 -16.668 -0.320) 16.862 20.686 ( -28.091 4.531 -1.675) 28.503 21.757 ( 26.477 9.664 -3.434) 28.394 23.952 ( 0.930 3.175 6.213) 7.039 24.130 ( -0.125 -5.288 -2.967) 6.065 24.294 ( -3.939 -0.067 -0.576) 3.982 24.893 ( -0.642 -0.197 -0.092) 0.678 24.954 ( 0.845 0.187 0.054) 0.867 24.973 ( 0.146 0.535 0.063) 0.558 25.162 ( 4.821 4.690 -7.335) 9.952 25.616 ( -0.142 -3.501 5.721) 6.709 25.997 ( -7.119 -0.780 -0.638) 7.190 26.204 ( 2.402 -2.023 0.926) 3.274 26.266 ( 3.777 -0.614 1.497) 4.109 26.582 ( -5.517 0.611 0.524) 5.575 ======================= Grid point 19 (9/29) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.865 ( 6.294 6.294 -7.006) 11.328 1.920 ( 4.552 4.552 -0.244) 6.443 2.360 ( 6.679 6.679 14.626) 17.411 2.384 ( -3.283 -3.283 11.525) 12.425 2.832 ( 4.017 4.017 15.197) 16.224 2.863 ( -1.278 -1.278 13.146) 13.270 3.493 ( -6.543 -6.543 -1.095) 9.318 3.612 ( -9.695 -9.695 -10.349) 17.178 4.035 ( 5.920 5.920 9.733) 12.838 4.084 ( 11.200 11.200 -1.714) 15.932 4.306 ( 6.558 6.558 6.705) 11.444 4.497 ( -5.450 -5.450 1.742) 7.901 4.658 ( 11.158 11.158 11.114) 19.301 4.835 ( 3.430 3.430 22.335) 22.856 4.857 ( -13.808 -13.808 -2.058) 19.635 5.192 ( -11.414 -11.414 -11.189) 19.640 5.281 ( -3.586 -3.586 -6.461) 8.214 5.926 ( 3.164 3.164 -9.768) 10.744 6.161 ( 3.952 3.952 3.461) 6.574 6.327 ( -1.531 -1.531 -4.945) 5.398 6.591 ( -1.908 -1.908 -4.503) 5.249 6.973 ( -2.831 -2.831 -16.165) 16.653 6.995 ( -0.313 -0.313 -13.036) 13.044 7.405 ( -0.823 -0.823 3.585) 3.769 7.735 ( 12.656 12.656 7.728) 19.496 7.996 ( 7.329 7.329 12.864) 16.520 8.130 ( -2.252 -2.252 -6.320) 7.077 8.295 ( 0.140 0.140 -1.969) 1.979 8.330 ( 2.318 2.318 -3.406) 4.727 8.488 ( -14.610 -14.610 21.864) 30.082 8.598 ( 0.305 0.305 11.591) 11.599 9.235 ( -6.524 -6.524 -2.634) 9.595 9.444 ( -0.936 -0.936 9.243) 9.337 9.871 ( 8.356 8.356 10.340) 15.703 10.381 ( -5.605 -5.605 -19.300) 20.865 10.443 ( -2.833 -2.833 -13.845) 14.413 11.341 ( -2.551 -2.551 -3.470) 5.006 11.512 ( -0.416 -0.416 -14.185) 14.197 12.082 ( -10.909 -10.909 9.816) 18.285 12.167 ( -4.653 -4.653 -3.156) 7.298 12.973 ( 4.443 4.443 -4.251) 7.586 12.986 ( 3.999 3.999 -3.795) 6.811 13.294 ( 14.632 14.632 -7.402) 21.977 13.641 ( 10.994 10.994 -16.575) 22.726 14.473 ( -5.383 -5.383 13.499) 15.497 15.570 ( 1.751 1.751 -0.390) 2.506 15.675 ( 2.008 2.008 -7.094) 7.641 16.262 ( -13.210 -13.210 16.537) 24.950 16.953 ( 3.692 3.692 16.486) 17.293 17.462 ( 0.349 0.349 -0.069) 0.499 17.886 ( -3.843 -3.843 13.242) 14.314 18.942 ( 4.281 4.281 -5.680) 8.302 19.141 ( 5.277 5.277 -4.847) 8.898 19.320 ( -0.699 -0.699 -5.531) 5.618 20.045 ( -8.817 -8.817 -1.903) 12.614 20.325 ( -11.153 -11.153 -1.808) 15.876 21.885 ( 20.643 20.643 -4.915) 29.604 23.935 ( 2.232 2.232 7.310) 7.962 24.190 ( -3.330 -3.330 -2.297) 5.240 24.243 ( -2.570 -2.570 -1.226) 3.836 24.890 ( -0.506 -0.506 -0.139) 0.729 24.961 ( 0.614 0.614 0.080) 0.872 24.968 ( 0.526 0.526 0.074) 0.747 25.163 ( 6.254 6.254 -10.163) 13.473 25.650 ( -1.626 -1.626 8.703) 9.001 25.941 ( -5.334 -5.334 -1.381) 7.668 26.245 ( 1.257 1.257 1.074) 2.077 26.311 ( 0.698 0.698 0.912) 1.343 26.516 ( -3.802 -3.802 1.873) 5.693 ======================= Grid point 20 (10/29) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.789 ( 15.788 4.034 -4.034) 16.787 1.977 ( -3.963 8.817 -8.817) 13.084 2.450 ( 1.836 -8.155 8.155) 11.677 2.530 ( 1.335 -4.785 4.785) 6.897 2.957 ( 12.664 -10.145 10.145) 19.136 3.131 ( -6.222 -7.990 7.990) 12.899 3.331 ( -12.568 1.781 -1.781) 12.818 3.392 ( -16.460 -0.435 0.435) 16.472 4.110 ( 21.256 3.048 -3.048) 21.689 4.291 ( 5.939 8.964 -8.964) 13.999 4.319 ( 2.789 -3.665 3.665) 5.886 4.576 ( -10.282 1.076 -1.076) 10.394 4.650 ( -8.240 -5.578 5.578) 11.407 4.732 ( -16.465 -1.473 1.473) 16.597 5.004 ( 6.831 -4.449 4.449) 9.287 5.145 ( -2.783 -5.781 5.781) 8.636 5.248 ( -6.453 -0.099 0.099) 6.454 6.003 ( 18.564 1.352 -1.352) 18.663 6.062 ( 11.329 -1.024 1.024) 11.421 6.268 ( 2.707 -0.105 0.105) 2.711 6.596 ( -7.260 2.974 -2.974) 8.390 6.695 ( 6.061 1.007 -1.007) 6.226 6.964 ( -15.553 13.174 -13.174) 24.269 7.426 ( -1.086 -2.615 2.615) 3.854 7.896 ( 5.961 1.563 -1.563) 6.357 8.026 ( -2.680 3.533 -3.533) 5.669 8.225 ( 6.520 0.806 -0.806) 6.619 8.237 ( 4.184 2.796 -2.796) 5.757 8.322 ( 1.129 4.000 -4.000) 5.769 8.538 ( -15.441 -19.522 19.522) 31.633 8.756 ( 5.812 -12.200 12.200) 18.206 9.087 ( -12.428 -0.565 0.565) 12.454 9.522 ( -5.683 -6.308 6.308) 10.578 10.100 ( 5.469 4.108 -4.108) 7.979 10.113 ( -1.531 4.536 -4.536) 6.594 10.308 ( 4.059 3.491 -3.491) 6.391 11.305 ( 1.003 1.848 -1.848) 2.800 11.393 ( -2.582 7.595 -7.595) 11.047 12.076 ( -11.827 -11.298 11.298) 19.879 12.108 ( -1.676 -2.428 2.428) 3.821 12.960 ( 5.755 5.014 -5.014) 9.132 12.998 ( 1.450 6.329 -6.329) 9.067 13.344 ( 22.377 5.877 -5.877) 23.871 13.606 ( 3.392 18.229 -18.229) 26.002 14.530 ( -4.305 -8.880 8.880) 13.276 15.581 ( 3.057 0.935 -0.935) 3.331 15.638 ( -0.088 4.615 -4.615) 6.528 16.284 ( -12.066 -16.241 16.241) 25.945 17.152 ( 7.673 -7.523 7.523) 13.118 17.407 ( -7.822 0.502 -0.502) 7.854 17.952 ( -10.888 -7.135 7.135) 14.845 18.957 ( 11.426 4.225 -4.225) 12.894 19.113 ( 2.531 11.148 -11.148) 15.968 19.316 ( 3.423 -1.558 1.558) 4.071 19.909 ( 3.945 -11.354 11.354) 16.534 20.262 ( -25.393 2.664 -2.664) 25.671 21.999 ( 23.117 13.378 -13.378) 29.872 24.042 ( 1.551 -2.840 2.840) 4.305 24.107 ( -1.113 -1.473 1.473) 2.362 24.219 ( -4.874 0.304 -0.304) 4.893 24.885 ( -0.508 -0.131 0.131) 0.541 24.965 ( 0.882 0.187 -0.187) 0.921 24.973 ( 0.203 0.426 -0.426) 0.636 25.134 ( 7.146 8.309 -8.309) 13.753 25.718 ( 1.443 -6.695 6.695) 9.577 25.877 ( -9.247 -0.530 0.530) 9.277 26.264 ( 2.513 -1.976 1.976) 3.758 26.312 ( 0.459 -0.148 0.148) 0.505 26.508 ( -5.603 -1.559 1.559) 6.021 ======================= Grid point 82 (11/29) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.652 ( 15.843 15.843 15.843) 27.441 1.652 ( 15.843 15.843 15.843) 27.441 2.170 ( 4.452 4.452 4.452) 7.710 2.170 ( 4.452 4.452 4.452) 7.710 2.469 ( 9.585 9.585 9.585) 16.602 2.847 ( -5.985 -5.985 -5.985) 10.366 3.444 ( 8.539 8.539 8.539) 14.790 3.444 ( 8.539 8.539 8.539) 14.790 3.617 ( 24.620 24.620 24.620) 42.644 4.145 ( -7.360 -7.360 -7.360) 12.747 4.145 ( -7.360 -7.360 -7.360) 12.747 4.153 ( 15.863 15.863 15.863) 27.476 4.587 ( -6.625 -6.625 -6.625) 11.474 4.973 ( -10.525 -10.525 -10.525) 18.229 4.973 ( -10.525 -10.525 -10.525) 18.229 5.489 ( -5.924 -5.924 -5.924) 10.261 5.489 ( -5.924 -5.924 -5.924) 10.261 5.942 ( 2.732 2.732 2.732) 4.732 6.327 ( -2.612 -2.612 -2.612) 4.524 6.327 ( -2.612 -2.612 -2.612) 4.524 6.726 ( -3.356 -3.356 -3.356) 5.814 7.183 ( 24.057 24.057 24.057) 41.668 7.268 ( -0.967 -0.967 -0.967) 1.674 7.268 ( -0.967 -0.967 -0.967) 1.674 7.435 ( -8.571 -8.571 -8.571) 14.845 7.952 ( 1.260 1.260 1.260) 2.183 7.952 ( 1.260 1.260 1.260) 2.183 8.235 ( -0.603 -0.603 -0.603) 1.045 8.346 ( -0.185 -0.185 -0.185) 0.320 8.346 ( -0.185 -0.185 -0.185) 0.320 8.466 ( 2.788 2.788 2.788) 4.829 9.261 ( 1.778 1.778 1.778) 3.079 9.261 ( 1.778 1.778 1.778) 3.079 9.571 ( 9.322 9.322 9.322) 16.147 10.855 ( -13.043 -13.043 -13.043) 22.590 10.855 ( -13.043 -13.043 -13.043) 22.590 11.422 ( -4.240 -4.240 -4.240) 7.345 11.899 ( -5.136 -5.136 -5.136) 8.896 11.899 ( -5.136 -5.136 -5.136) 8.896 12.339 ( -7.393 -7.393 -7.393) 12.806 12.978 ( 2.495 2.495 2.495) 4.321 12.978 ( 2.495 2.495 2.495) 4.321 13.467 ( 3.639 3.639 3.639) 6.303 13.996 ( 3.140 3.140 3.140) 5.438 13.996 ( 3.140 3.140 3.140) 5.438 15.552 ( 1.675 1.675 1.675) 2.901 15.948 ( -2.895 -2.895 -2.895) 5.014 15.948 ( -2.895 -2.895 -2.895) 5.014 16.593 ( 7.815 7.815 7.815) 13.537 17.452 ( 8.387 8.387 8.387) 14.527 17.452 ( 8.387 8.387 8.387) 14.527 19.127 ( -3.378 -3.378 -3.378) 5.852 19.127 ( -3.378 -3.378 -3.378) 5.852 19.555 ( -2.977 -2.977 -2.977) 5.157 20.292 ( -7.116 -7.116 -7.116) 12.325 20.292 ( -7.116 -7.116 -7.116) 12.325 21.761 ( 13.361 13.361 13.361) 23.143 23.774 ( 4.033 4.033 4.033) 6.986 24.274 ( -2.287 -2.287 -2.287) 3.960 24.274 ( -2.287 -2.287 -2.287) 3.960 24.897 ( -0.454 -0.454 -0.454) 0.786 24.954 ( 0.590 0.590 0.590) 1.022 24.954 ( 0.590 0.590 0.590) 1.022 25.422 ( -0.007 -0.007 -0.007) 0.012 25.422 ( -0.007 -0.007 -0.007) 0.012 25.992 ( -2.928 -2.928 -2.928) 5.072 26.257 ( 2.304 2.304 2.304) 3.991 26.257 ( 2.304 2.304 2.304) 3.991 26.493 ( -3.010 -3.010 -3.010) 5.214 ======================= Grid point 83 (12/29) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.944 ( 16.828 3.332 3.332) 17.475 2.073 ( 6.545 13.153 13.153) 19.719 2.211 ( 9.391 -2.536 -2.536) 10.053 2.320 ( 5.808 4.630 4.630) 8.753 2.724 ( 10.304 6.785 6.785) 14.080 2.742 ( -20.814 7.489 7.489) 23.353 3.472 ( -2.822 -4.078 -4.078) 6.421 3.599 ( -12.769 -5.356 -5.356) 14.847 3.972 ( 13.590 2.413 2.413) 14.012 4.144 ( -3.219 6.205 6.205) 9.347 4.389 ( 14.011 21.860 21.860) 33.941 4.424 ( -4.086 -5.118 -5.118) 8.311 4.655 ( 19.536 17.876 17.876) 31.949 4.706 ( -8.704 -4.745 -4.745) 10.991 4.764 ( -11.152 -3.492 -3.492) 12.197 5.212 ( -7.862 -13.909 -13.909) 21.183 5.291 ( -8.574 -6.860 -6.860) 12.947 5.997 ( 1.164 1.065 1.065) 1.904 6.220 ( 9.719 -1.745 -1.745) 10.027 6.282 ( 6.232 -5.618 -5.618) 10.098 6.629 ( -9.208 -1.601 -1.601) 9.482 7.001 ( 8.618 -14.677 -14.677) 22.474 7.294 ( -4.138 0.987 0.987) 4.367 7.297 ( -9.948 -1.002 -1.002) 10.049 7.834 ( 17.393 20.528 20.528) 33.842 7.944 ( -0.822 2.136 2.136) 3.131 8.091 ( -10.053 4.434 4.434) 11.848 8.176 ( -1.612 -3.542 -3.542) 5.262 8.335 ( -0.713 0.044 0.044) 0.716 8.349 ( -1.289 0.043 0.043) 1.290 8.532 ( 5.172 1.454 1.454) 5.566 9.210 ( 0.277 -4.798 -4.798) 6.791 9.362 ( -7.605 3.732 3.732) 9.257 9.857 ( 8.054 10.983 10.983) 17.496 10.504 ( -1.991 -9.989 -9.989) 14.266 10.508 ( -6.831 -12.527 -12.527) 18.988 11.341 ( -3.072 -1.512 -1.512) 3.743 11.660 ( -0.325 -7.058 -7.058) 9.986 11.874 ( -14.080 -0.865 -0.865) 14.133 12.154 ( -3.614 -5.484 -5.484) 8.556 13.016 ( 3.260 0.640 0.640) 3.383 13.048 ( -0.031 2.189 2.189) 3.095 13.471 ( 21.512 -1.557 -1.557) 21.624 13.995 ( 3.163 1.207 1.207) 3.595 14.199 ( -4.898 5.354 5.354) 9.018 15.587 ( 2.520 0.727 0.727) 2.722 15.811 ( 0.653 -2.933 -2.933) 4.198 15.969 ( -8.218 0.332 0.332) 8.231 16.855 ( 5.272 10.104 10.104) 15.231 17.489 ( 6.688 -1.778 -1.778) 7.145 17.737 ( -10.062 7.278 7.278) 14.394 19.033 ( 6.643 -1.364 -1.364) 6.917 19.160 ( -0.638 4.327 4.327) 6.153 19.432 ( 3.468 -5.006 -5.006) 7.884 19.922 ( 3.457 -13.345 -13.345) 19.186 20.290 ( -26.876 0.850 0.850) 26.903 22.072 ( 21.194 8.399 8.399) 24.296 23.898 ( 2.587 4.713 4.713) 7.149 24.176 ( -0.429 -3.979 -3.979) 5.643 24.238 ( -5.066 -0.940 -0.940) 5.237 24.886 ( -0.625 -0.297 -0.297) 0.753 24.964 ( 0.915 0.269 0.269) 0.991 24.972 ( 0.248 0.511 0.511) 0.765 25.331 ( 8.252 -2.469 -2.469) 8.960 25.525 ( -3.642 3.380 3.380) 6.009 25.911 ( -6.884 -2.696 -2.696) 7.869 26.269 ( 4.877 -1.645 -1.645) 5.403 26.298 ( 2.999 1.051 1.051) 3.347 26.464 ( -8.506 0.784 0.784) 8.578 ======================= Grid point 84 (13/29) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( 24.456 -0.000 -0.000) 24.456 2.178 ( -0.728 -0.000 -0.000) 0.728 2.282 ( -0.418 -0.000 -0.000) 0.418 2.403 ( 11.483 -0.000 -0.000) 11.483 2.795 ( 14.071 -0.000 -0.000) 14.071 3.014 ( -19.552 -0.000 -0.000) 19.552 3.360 ( -11.045 -0.000 -0.000) 11.045 3.388 ( -13.625 -0.000 -0.000) 13.625 4.089 ( 15.374 -0.000 -0.000) 15.374 4.242 ( 1.159 -0.000 -0.000) 1.159 4.390 ( -3.145 -0.000 -0.000) 3.145 4.582 ( -11.803 -0.000 -0.000) 11.803 4.750 ( -13.569 -0.000 -0.000) 13.569 4.751 ( 13.564 -0.000 -0.000) 13.564 4.860 ( -4.662 -0.000 -0.000) 4.662 5.036 ( -4.967 0.000 0.000) 4.967 5.219 ( 2.624 -0.000 -0.000) 2.624 6.035 ( 18.857 -0.000 -0.000) 18.857 6.095 ( 6.727 0.000 0.000) 6.727 6.202 ( 11.571 -0.000 -0.000) 11.571 6.655 ( -11.824 0.000 0.000) 11.824 6.715 ( 5.138 -0.000 -0.000) 5.138 7.287 ( -11.735 -0.000 -0.000) 11.735 7.309 ( -4.303 -0.000 -0.000) 4.303 8.020 ( -1.831 -0.000 -0.000) 1.831 8.081 ( -2.702 -0.000 -0.000) 2.702 8.088 ( -6.756 -0.000 -0.000) 6.756 8.233 ( 7.638 -0.000 -0.000) 7.638 8.349 ( -1.473 -0.000 -0.000) 1.473 8.378 ( 1.758 -0.000 -0.000) 1.758 8.528 ( 9.318 0.000 0.000) 9.318 9.087 ( -5.316 -0.000 -0.000) 5.316 9.422 ( -11.388 -0.000 -0.000) 11.388 10.162 ( 6.628 0.000 0.000) 6.628 10.180 ( -2.052 -0.000 -0.000) 2.052 10.360 ( 3.005 -0.000 -0.000) 3.005 11.327 ( -0.434 -0.000 -0.000) 0.434 11.551 ( -3.725 -0.000 -0.000) 3.725 11.863 ( -14.404 -0.000 -0.000) 14.404 12.069 ( -0.746 -0.000 -0.000) 0.746 13.023 ( 3.290 -0.000 -0.000) 3.290 13.083 ( -1.413 -0.000 -0.000) 1.413 13.443 ( 25.162 -0.000 -0.000) 25.162 14.016 ( 1.238 -0.000 -0.000) 1.238 14.275 ( -3.631 -0.000 -0.000) 3.631 15.595 ( 3.370 -0.000 -0.000) 3.370 15.773 ( -1.501 -0.000 -0.000) 1.501 15.973 ( -7.133 -0.000 -0.000) 7.133 17.042 ( 8.213 -0.000 -0.000) 8.213 17.421 ( -2.182 -0.000 -0.000) 2.182 17.839 ( -15.490 -0.000 -0.000) 15.490 19.027 ( 11.975 -0.000 -0.000) 11.975 19.282 ( 4.387 -0.000 -0.000) 4.387 19.345 ( 3.972 -0.000 -0.000) 3.972 19.673 ( 1.947 -0.000 -0.000) 1.947 20.305 ( -29.279 -0.000 -0.000) 29.279 22.194 ( 24.156 -0.000 -0.000) 24.156 24.001 ( 1.813 -0.000 -0.000) 1.813 24.084 ( -0.058 0.000 0.000) 0.058 24.225 ( -5.543 -0.000 -0.000) 5.543 24.882 ( -0.684 -0.000 -0.000) 0.684 24.968 ( 0.938 -0.000 -0.000) 0.938 24.979 ( 0.202 -0.000 -0.000) 0.202 25.296 ( 8.433 -0.000 -0.000) 8.433 25.580 ( -0.533 -0.000 -0.000) 0.533 25.866 ( -10.023 -0.000 -0.000) 10.023 26.236 ( 4.002 -0.000 -0.000) 4.002 26.313 ( 2.825 -0.000 -0.000) 2.825 26.482 ( -8.519 -0.000 -0.000) 8.519 ======================= Grid point 89 (14/29) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 35.741 -0.000 -0.000) 35.741 1.008 ( 35.741 -0.000 -0.000) 35.741 1.952 ( -1.559 0.000 0.000) 1.559 2.023 ( 70.027 -0.000 -0.000) 70.027 2.184 ( 12.207 -0.000 -0.000) 12.207 2.184 ( 12.207 -0.000 -0.000) 12.207 3.217 ( 21.107 -0.000 -0.000) 21.107 3.217 ( 21.107 -0.000 -0.000) 21.107 3.294 ( -5.769 0.000 0.000) 5.769 3.911 ( -24.966 0.000 0.000) 24.966 4.391 ( -9.699 0.000 0.000) 9.699 4.391 ( -9.699 0.000 0.000) 9.699 4.835 ( -15.130 0.000 0.000) 15.130 5.354 ( -15.212 0.000 0.000) 15.212 5.550 ( -1.062 0.000 0.000) 1.062 5.550 ( -1.062 0.000 0.000) 1.062 5.559 ( -5.822 0.000 0.000) 5.822 5.837 ( 18.356 -0.000 -0.000) 18.356 6.261 ( 29.841 -0.000 -0.000) 29.841 6.527 ( -13.819 0.000 0.000) 13.819 6.558 ( -3.240 0.000 0.000) 3.240 6.558 ( -3.240 0.000 0.000) 3.240 7.336 ( -1.707 0.000 0.000) 1.707 7.336 ( -1.707 0.000 0.000) 1.707 7.477 ( -13.200 0.000 0.000) 13.200 7.668 ( -0.977 0.000 0.000) 0.977 8.174 ( 8.055 -0.000 -0.000) 8.055 8.323 ( -2.091 0.000 0.000) 2.091 8.323 ( -2.091 0.000 0.000) 2.091 8.375 ( 17.481 -0.000 -0.000) 17.481 8.400 ( 4.481 -0.000 -0.000) 4.481 9.182 ( 4.000 -0.000 -0.000) 4.000 9.182 ( 4.000 -0.000 -0.000) 4.000 9.302 ( 10.158 -0.000 -0.000) 10.158 11.292 ( -22.579 0.000 0.000) 22.579 11.292 ( -22.579 0.000 0.000) 22.579 11.700 ( -0.433 0.000 0.000) 0.433 12.209 ( 5.095 -0.000 -0.000) 5.095 12.209 ( 5.095 -0.000 -0.000) 5.095 12.489 ( -25.095 0.000 0.000) 25.095 12.866 ( 3.270 -0.000 -0.000) 3.270 12.866 ( 3.270 -0.000 -0.000) 3.270 12.879 ( -14.763 0.000 0.000) 14.763 13.630 ( -13.462 0.000 0.000) 13.462 14.248 ( 17.233 -0.000 -0.000) 17.233 15.484 ( 2.438 -0.000 -0.000) 2.438 15.870 ( -13.878 0.000 0.000) 13.878 16.412 ( 12.563 -0.000 -0.000) 12.563 16.412 ( 12.563 -0.000 -0.000) 12.563 16.876 ( 10.530 -0.000 -0.000) 10.530 17.246 ( 24.438 -0.000 -0.000) 24.438 19.247 ( -10.333 0.000 0.000) 10.333 19.247 ( -10.333 0.000 0.000) 10.333 19.676 ( -4.781 0.000 0.000) 4.781 20.671 ( 2.407 -0.000 -0.000) 2.407 20.671 ( 2.407 -0.000 -0.000) 2.407 21.005 ( -5.865 0.000 0.000) 5.865 23.651 ( 5.583 -0.000 -0.000) 5.583 24.360 ( -1.048 0.000 0.000) 1.048 24.360 ( -1.048 0.000 0.000) 1.048 24.920 ( -0.015 0.000 0.000) 0.015 24.929 ( 0.501 -0.000 -0.000) 0.501 24.929 ( 0.501 -0.000 -0.000) 0.501 25.302 ( -10.456 0.000 0.000) 10.456 25.512 ( 3.387 -0.000 -0.000) 3.387 26.133 ( 1.053 -0.000 -0.000) 1.053 26.142 ( 2.955 -0.000 -0.000) 2.955 26.142 ( 2.955 -0.000 -0.000) 2.955 26.623 ( -0.312 0.000 0.000) 0.312 ======================= Grid point 92 (15/29) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.126 ( 8.985 8.985 -5.010) 13.659 2.154 ( 11.554 11.554 -13.422) 21.146 2.350 ( 2.084 2.084 9.593) 10.036 2.502 ( 3.608 3.608 1.975) 5.471 2.765 ( -5.311 -5.311 23.549) 24.718 2.961 ( 4.993 4.993 9.660) 11.966 3.234 ( -10.143 -10.143 -10.129) 17.560 3.293 ( -12.322 -12.322 -9.327) 19.765 4.242 ( 7.527 7.527 8.537) 13.645 4.267 ( 2.786 2.786 8.178) 9.078 4.357 ( -3.349 -3.349 4.296) 6.394 4.504 ( 2.079 2.079 -5.393) 6.143 4.525 ( -9.170 -9.170 -4.906) 13.865 4.764 ( 4.080 4.080 -9.749) 11.328 4.948 ( -1.509 -1.509 4.710) 5.171 5.095 ( -8.893 -8.893 -0.114) 12.576 5.151 ( 7.872 7.872 7.236) 13.277 6.104 ( 10.261 10.261 5.952) 15.685 6.285 ( 3.976 3.976 -2.511) 6.159 6.330 ( 1.277 1.277 -3.106) 3.593 6.499 ( -3.825 -3.825 1.290) 5.561 6.895 ( -1.771 -1.771 -12.577) 12.824 6.996 ( 0.306 0.306 -14.911) 14.918 7.310 ( -7.506 -7.506 8.228) 13.431 7.948 ( 3.685 3.685 0.965) 5.300 8.054 ( -3.449 -3.449 -1.459) 5.091 8.110 ( -9.177 -9.177 8.286) 15.398 8.284 ( 7.857 7.857 3.086) 11.532 8.314 ( 0.450 0.450 -1.487) 1.617 8.374 ( 3.254 3.254 5.013) 6.805 8.670 ( 5.969 5.969 9.967) 13.061 9.052 ( -5.701 -5.701 -13.379) 15.620 9.301 ( -9.454 -9.454 7.258) 15.213 10.103 ( 7.833 7.833 7.496) 13.375 10.289 ( -1.058 -1.058 -11.031) 11.132 10.379 ( -2.379 -2.379 -3.416) 4.794 11.337 ( 2.546 2.546 1.499) 3.900 11.498 ( -0.610 -0.610 -11.917) 11.948 11.764 ( -11.319 -11.319 8.705) 18.221 12.068 ( -2.428 -2.428 -0.820) 3.530 13.052 ( 1.837 1.837 -0.870) 2.740 13.061 ( 1.471 1.471 -0.864) 2.253 13.694 ( 13.505 13.505 -1.921) 19.196 13.917 ( 7.835 7.835 -16.186) 19.615 14.289 ( -7.899 -7.899 13.334) 17.395 15.634 ( 3.019 3.019 0.459) 4.294 15.726 ( 1.471 1.471 -7.611) 7.890 15.947 ( -9.244 -9.244 9.920) 16.411 17.113 ( 7.934 7.934 11.809) 16.289 17.423 ( -2.311 -2.311 -11.332) 11.793 17.686 ( -9.940 -9.940 7.843) 16.097 19.152 ( 10.135 10.135 -0.354) 14.337 19.282 ( 4.938 4.938 4.365) 8.235 19.357 ( 2.156 2.156 -8.875) 9.384 19.824 ( -6.913 -6.913 0.086) 9.777 19.978 ( -13.164 -13.164 -0.237) 18.618 22.370 ( 13.223 13.223 -1.502) 18.760 24.004 ( 2.706 2.706 4.838) 6.168 24.112 ( -2.069 -2.069 -3.586) 4.628 24.165 ( -2.946 -2.946 -0.117) 4.168 24.877 ( -0.362 -0.362 -0.011) 0.512 24.977 ( 0.446 0.446 0.020) 0.631 24.979 ( 0.282 0.282 0.021) 0.400 25.358 ( 7.551 7.551 -7.986) 13.335 25.597 ( -1.748 -1.748 10.325) 10.617 25.772 ( -6.788 -6.788 -2.953) 10.044 26.292 ( 1.696 1.696 -1.309) 2.733 26.325 ( 0.272 0.272 -1.055) 1.123 26.400 ( -3.930 -3.930 3.301) 6.464 ======================= Grid point 96 (16/29) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( 26.131 -5.281 -0.000) 26.659 1.568 ( 31.014 -10.201 -0.000) 32.649 1.991 ( 4.616 -2.745 -0.000) 5.370 2.335 ( 13.976 5.762 -0.000) 15.117 2.420 ( 17.012 -4.571 -0.000) 17.615 2.984 ( 4.645 -12.904 -0.000) 13.715 3.148 ( 30.403 -3.872 -0.000) 30.649 3.511 ( 11.280 3.542 -0.000) 11.823 3.580 ( 22.260 -8.657 -0.000) 23.884 3.808 ( 7.758 -14.155 -0.000) 16.142 4.194 ( -11.411 7.815 0.000) 13.830 4.240 ( -8.012 2.028 0.000) 8.265 4.661 ( -9.340 -0.830 0.000) 9.377 5.074 ( -11.498 10.839 0.000) 15.802 5.370 ( -4.594 10.441 0.000) 11.407 5.490 ( -6.015 3.116 0.000) 6.774 5.543 ( -3.987 -0.264 0.000) 3.996 6.030 ( 10.443 3.164 -0.000) 10.912 6.179 ( -17.508 9.979 0.000) 20.153 6.462 ( -6.086 5.320 0.000) 8.083 6.618 ( -5.966 -11.289 -0.000) 12.769 6.789 ( 20.849 -18.319 -0.000) 27.754 7.236 ( -9.498 7.513 0.000) 12.110 7.321 ( 0.477 -0.908 -0.000) 1.026 7.342 ( -3.455 -3.242 0.000) 4.738 7.740 ( 2.718 -6.991 -0.000) 7.501 8.247 ( 0.929 1.933 0.000) 2.145 8.288 ( -4.321 -1.647 0.000) 4.624 8.302 ( -1.398 -2.517 -0.000) 2.880 8.477 ( 7.359 0.760 -0.000) 7.398 8.576 ( 23.580 10.777 -0.000) 25.926 9.259 ( 6.034 0.524 -0.000) 6.056 9.297 ( 7.654 -4.863 -0.000) 9.069 9.481 ( 11.898 -3.688 -0.000) 12.456 10.884 ( -23.745 10.448 0.000) 25.942 10.943 ( -24.023 3.117 0.000) 24.225 11.599 ( -4.286 8.611 0.000) 9.619 11.881 ( -16.042 13.558 0.000) 21.004 12.251 ( 2.224 2.941 0.000) 3.687 12.412 ( -7.492 -2.843 0.000) 8.013 12.771 ( -9.522 -11.132 -0.000) 14.649 12.921 ( -0.401 -2.519 -0.000) 2.551 12.938 ( -0.844 -4.403 -0.000) 4.483 13.509 ( -15.858 -13.117 0.000) 20.580 14.429 ( 15.094 4.912 -0.000) 15.873 15.520 ( 1.235 -1.023 -0.000) 1.604 15.723 ( -9.652 -2.241 0.000) 9.909 16.479 ( 17.243 16.716 -0.000) 24.015 16.645 ( 16.225 -3.411 -0.000) 16.580 17.145 ( 13.586 -9.616 -0.000) 16.645 17.610 ( 22.296 -4.929 -0.000) 22.834 19.078 ( -11.422 1.797 0.000) 11.563 19.114 ( -11.273 -3.091 0.000) 11.689 19.539 ( -6.645 7.141 0.000) 9.754 20.414 ( -3.167 24.623 0.000) 24.826 20.743 ( 0.386 -6.943 -0.000) 6.954 21.150 ( -4.768 -20.213 -0.000) 20.768 23.758 ( 7.593 -1.949 -0.000) 7.839 24.313 ( -1.492 4.019 0.000) 4.287 24.342 ( -1.164 0.257 0.000) 1.192 24.913 ( -0.226 0.581 0.000) 0.624 24.937 ( 0.398 -0.213 -0.000) 0.451 24.944 ( 0.411 -0.938 -0.000) 1.025 25.162 ( -11.732 -2.491 0.000) 11.993 25.579 ( 5.253 -0.560 -0.000) 5.283 26.103 ( 0.043 3.036 0.000) 3.036 26.194 ( 4.193 0.050 -0.000) 4.193 26.213 ( 2.939 -0.925 -0.000) 3.082 26.607 ( -0.234 0.868 0.000) 0.899 ======================= Grid point 105 (17/29) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( -0.808 10.802 0.000) 10.832 2.089 ( 21.876 -9.368 -0.000) 23.797 2.148 ( 10.127 -1.734 -0.000) 10.275 2.413 ( 10.324 5.652 -0.000) 11.769 2.684 ( 15.461 3.592 -0.000) 15.873 2.986 ( 1.468 -14.308 -0.000) 14.383 3.529 ( 3.001 -4.886 -0.000) 5.734 3.745 ( 9.597 -1.368 -0.000) 9.694 3.866 ( -12.841 13.001 0.000) 18.273 4.041 ( 2.722 -15.866 -0.000) 16.098 4.258 ( 7.737 -3.829 -0.000) 8.633 4.319 ( 29.187 -16.436 -0.000) 33.496 4.634 ( 12.707 -2.792 -0.000) 13.010 4.821 ( -2.781 8.458 0.000) 8.904 5.198 ( 2.082 9.407 0.000) 9.635 5.355 ( -7.053 1.037 0.000) 7.129 5.391 ( -10.156 8.841 0.000) 13.465 5.840 ( -17.282 2.277 0.000) 17.432 6.011 ( 0.256 12.362 0.000) 12.365 6.251 ( -4.430 11.166 0.000) 12.013 6.674 ( -5.658 -6.340 -0.000) 8.498 6.835 ( -12.091 6.228 0.000) 13.601 7.281 ( -0.400 -7.446 -0.000) 7.456 7.354 ( -2.658 -5.478 -0.000) 6.089 7.531 ( 13.155 -16.567 -0.000) 21.155 7.907 ( 7.626 -6.516 -0.000) 10.030 8.169 ( -5.234 2.950 0.000) 6.008 8.243 ( -6.321 -1.817 0.000) 6.577 8.319 ( -2.095 -2.462 -0.000) 3.233 8.584 ( 12.834 4.227 -0.000) 13.512 8.737 ( 24.127 14.600 -0.000) 28.200 9.292 ( 4.695 6.286 0.000) 7.846 9.487 ( 7.273 -5.083 -0.000) 8.873 9.742 ( 12.384 -9.767 -0.000) 15.772 10.413 ( -20.017 9.947 0.000) 22.352 10.551 ( -21.347 7.344 0.000) 22.575 11.411 ( -7.042 4.339 0.000) 8.272 11.562 ( -17.159 -0.994 0.000) 17.188 12.182 ( -0.615 6.943 0.000) 6.970 12.322 ( 2.032 7.136 0.000) 7.420 12.835 ( -7.055 -10.304 -0.000) 12.488 12.918 ( -2.343 -3.475 -0.000) 4.192 12.986 ( -4.141 -6.303 -0.000) 7.542 13.524 ( -16.775 -19.486 -0.000) 25.712 14.539 ( 12.433 6.769 -0.000) 14.156 15.539 ( -0.258 -0.765 -0.000) 0.808 15.656 ( -6.751 -4.145 0.000) 7.922 16.481 ( 20.372 20.234 -0.000) 28.713 16.908 ( 14.766 -1.425 -0.000) 14.834 17.419 ( 10.338 -3.820 -0.000) 11.021 17.967 ( 16.317 -6.106 -0.000) 17.422 18.896 ( -10.422 1.819 0.000) 10.579 19.045 ( -8.872 -7.770 0.000) 11.794 19.345 ( -4.695 7.412 0.000) 8.774 20.032 ( -2.534 21.936 0.000) 22.082 20.843 ( -3.146 -9.171 -0.000) 9.696 21.329 ( -6.915 -16.340 -0.000) 17.743 23.903 ( 8.292 -2.639 -0.000) 8.702 24.214 ( -2.215 6.217 0.000) 6.600 24.324 ( -0.880 0.093 0.000) 0.885 24.901 ( -0.596 0.164 0.000) 0.618 24.944 ( 0.125 -0.241 -0.000) 0.272 24.961 ( 0.061 -0.983 -0.000) 0.985 25.058 ( -10.164 -4.866 0.000) 11.269 25.657 ( 6.495 1.744 -0.000) 6.725 26.061 ( -1.436 1.231 0.000) 1.891 26.232 ( 2.832 3.260 0.000) 4.319 26.246 ( 4.166 1.310 -0.000) 4.367 26.607 ( -0.131 -1.018 -0.000) 1.027 ======================= Grid point 106 (18/29) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.848 ( 10.911 3.703 -3.703) 12.102 1.890 ( 14.622 1.592 -1.592) 14.794 2.181 ( 18.952 -5.060 5.060) 20.258 2.491 ( 11.739 3.977 -3.977) 13.017 2.712 ( 18.740 -4.831 4.831) 19.946 2.821 ( -2.364 -4.208 4.208) 6.403 3.509 ( 2.393 -3.763 3.763) 5.835 3.754 ( 3.126 0.014 -0.014) 3.126 3.841 ( 3.646 -4.948 4.948) 7.890 4.034 ( 0.828 6.862 -6.862) 9.739 4.143 ( 21.673 -7.607 7.607) 24.197 4.282 ( 24.223 -8.137 8.137) 26.817 4.571 ( -3.745 -1.421 1.421) 4.250 4.949 ( 2.996 6.959 -6.959) 10.287 5.192 ( -7.056 7.393 -7.393) 12.614 5.361 ( -7.139 5.112 -5.112) 10.160 5.461 ( -6.415 5.277 -5.277) 9.841 5.881 ( -20.145 0.882 -0.882) 20.184 6.130 ( 5.897 1.880 -1.880) 6.468 6.391 ( -5.549 2.235 -2.235) 6.386 6.554 ( -6.092 -4.698 4.698) 9.015 6.995 ( -1.615 -1.433 1.433) 2.592 7.060 ( -13.112 3.761 -3.761) 14.150 7.380 ( 2.009 -2.687 2.687) 4.298 7.393 ( 11.839 -8.581 8.581) 16.954 7.860 ( 9.593 -3.541 3.541) 10.821 8.183 ( -6.090 1.350 -1.350) 6.382 8.246 ( -5.736 -3.031 3.031) 7.161 8.293 ( -1.421 0.210 -0.210) 1.452 8.613 ( 13.530 0.875 -0.875) 13.587 8.842 ( 24.740 9.910 -9.910) 28.434 9.367 ( 6.010 2.206 -2.206) 6.771 9.408 ( 9.304 -2.200 2.200) 9.810 9.680 ( 11.946 -4.525 4.525) 13.552 10.549 ( -22.953 5.246 -5.246) 24.122 10.549 ( -22.032 4.398 -4.398) 22.893 11.459 ( -8.844 5.357 -5.357) 11.645 11.537 ( -22.829 1.830 -1.830) 22.975 12.301 ( -4.874 3.735 -3.735) 7.187 12.304 ( 7.002 3.516 -3.516) 8.587 12.735 ( -9.959 -11.636 11.636) 19.234 12.882 ( -5.551 -1.504 1.504) 5.944 12.995 ( -1.279 -5.953 5.953) 8.516 13.359 ( -13.778 -8.770 8.770) 18.538 14.587 ( 11.268 2.850 -2.850) 11.967 15.534 ( -0.099 -0.838 0.838) 1.189 15.626 ( -6.087 -1.360 1.360) 6.383 16.646 ( 20.080 13.378 -13.378) 27.588 16.894 ( 19.382 -0.939 0.939) 19.427 17.386 ( 11.593 -4.775 4.775) 13.416 17.909 ( 18.825 -1.152 1.152) 18.896 18.905 ( -10.617 0.689 -0.689) 10.662 18.996 ( -10.890 -4.649 4.649) 12.721 19.410 ( -5.677 4.792 -4.792) 8.840 20.319 ( -4.465 11.345 -11.345) 16.654 20.571 ( -3.403 6.268 -6.268) 9.495 21.282 ( -7.737 -21.850 21.850) 31.855 23.884 ( 8.903 -1.325 1.325) 9.098 24.282 ( -1.364 2.880 -2.880) 4.295 24.302 ( -1.382 1.623 -1.623) 2.679 24.901 ( -1.267 0.167 -0.167) 1.289 24.946 ( 0.166 -0.424 0.424) 0.623 24.950 ( -0.086 -0.685 0.685) 0.973 25.027 ( -10.521 -3.247 3.247) 11.479 25.667 ( 6.784 -0.400 0.400) 6.808 26.063 ( -1.466 3.341 -3.341) 4.946 26.243 ( 4.641 1.079 -1.079) 4.885 26.287 ( 3.717 -0.993 0.993) 3.973 26.588 ( -0.335 1.279 -1.279) 1.839 ======================= Grid point 112 (19/29) ======================= q-point: (-0.50 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( 3.180 3.180 0.000) 4.497 2.217 ( 1.338 1.338 0.000) 1.893 2.370 ( 6.391 6.391 0.000) 9.039 2.446 ( 7.210 7.210 0.000) 10.196 2.728 ( 12.896 12.896 0.000) 18.238 3.259 ( -2.473 -2.473 0.000) 3.498 3.534 ( 0.136 0.136 0.000) 0.192 3.599 ( -0.362 -0.362 0.000) 0.511 3.811 ( -6.053 -6.053 0.000) 8.560 4.214 ( -6.298 -6.298 0.000) 8.907 4.256 ( 2.019 2.019 0.000) 2.856 4.613 ( 5.342 5.342 0.000) 7.554 4.741 ( -0.604 -0.604 0.000) 0.855 5.044 ( 4.535 4.535 -0.000) 6.414 5.088 ( 8.418 8.418 0.000) 11.906 5.280 ( -8.585 -8.585 0.000) 12.141 5.395 ( 8.446 8.446 0.000) 11.944 5.534 ( 4.905 4.905 -0.000) 6.937 5.819 ( -1.536 -1.536 0.000) 2.173 6.148 ( 4.455 4.455 0.000) 6.300 6.615 ( -2.038 -2.038 0.000) 2.882 6.751 ( -6.851 -6.851 0.000) 9.689 7.315 ( -2.246 -2.246 0.000) 3.176 7.379 ( -5.269 -5.269 0.000) 7.451 7.797 ( -4.972 -4.972 0.000) 7.032 8.047 ( -2.410 -2.410 0.000) 3.408 8.117 ( -0.728 -0.728 0.000) 1.030 8.153 ( -3.490 -3.490 -0.000) 4.935 8.320 ( -2.977 -2.977 0.000) 4.210 8.670 ( 14.026 14.026 0.000) 19.836 8.809 ( 19.257 19.257 0.000) 27.233 9.252 ( 5.793 5.793 0.000) 8.193 9.582 ( 1.166 1.166 0.000) 1.649 10.009 ( -2.756 -2.756 -0.000) 3.898 10.194 ( -4.469 -4.469 -0.000) 6.321 10.225 ( -3.503 -3.503 0.000) 4.953 11.329 ( -3.339 -3.339 0.000) 4.723 11.446 ( -11.335 -11.335 0.000) 16.030 12.117 ( 3.435 3.435 0.000) 4.858 12.287 ( 7.060 7.060 0.000) 9.984 12.844 ( -5.695 -5.695 0.000) 8.054 12.947 ( -1.210 -1.210 0.000) 1.712 12.997 ( -10.531 -10.531 0.000) 14.894 13.546 ( -18.414 -18.414 0.000) 26.041 14.580 ( 9.309 9.309 0.000) 13.164 15.540 ( -0.624 -0.624 0.000) 0.882 15.640 ( -5.387 -5.387 0.000) 7.619 16.482 ( 21.257 21.257 0.000) 30.062 17.032 ( 6.879 6.879 0.000) 9.729 17.516 ( 3.544 3.544 0.000) 5.012 18.149 ( 3.832 3.832 0.000) 5.419 18.790 ( -4.003 -4.003 0.000) 5.661 19.056 ( -10.205 -10.205 0.000) 14.433 19.252 ( 2.492 2.492 0.000) 3.524 19.836 ( 9.970 9.970 0.000) 14.100 20.888 ( -7.047 -7.047 0.000) 9.966 21.396 ( -11.436 -11.436 0.000) 16.173 24.022 ( 3.063 3.063 0.000) 4.332 24.114 ( 1.933 1.933 -0.000) 2.734 24.317 ( -0.372 -0.372 0.000) 0.525 24.895 ( -0.589 -0.589 0.000) 0.833 24.946 ( -0.130 -0.130 0.000) 0.184 24.970 ( -0.428 -0.428 0.000) 0.605 25.021 ( -7.443 -7.443 0.000) 10.527 25.693 ( 5.338 5.338 0.000) 7.550 26.040 ( -1.236 -1.236 0.000) 1.748 26.224 ( 3.843 3.843 0.000) 5.435 26.267 ( 3.001 3.001 0.000) 4.244 26.616 ( -0.965 -0.965 0.000) 1.365 ======================= Grid point 114 (20/29) ======================= q-point: (-0.38 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( 1.540 13.886 5.572) 15.041 2.046 ( 3.147 -2.708 -16.828) 17.333 2.496 ( 16.116 0.218 6.061) 17.219 2.562 ( 9.281 6.848 0.821) 11.564 2.951 ( 16.430 7.679 6.739) 19.347 3.109 ( 16.051 -11.932 -0.013) 20.000 3.544 ( -3.551 -4.405 -0.119) 5.660 3.587 ( -11.303 9.891 -8.109) 17.069 3.763 ( -12.460 -5.978 6.075) 15.096 4.116 ( 4.874 -6.569 0.745) 8.214 4.346 ( 1.615 5.574 3.673) 6.868 4.615 ( 8.515 -5.359 -2.207) 10.300 4.705 ( 4.547 -4.372 1.194) 6.420 5.004 ( 2.956 6.891 -7.557) 10.646 5.124 ( 4.083 4.270 -3.496) 6.865 5.258 ( 0.992 6.689 -3.615) 7.667 5.286 ( 8.531 -1.875 -8.378) 12.103 5.707 ( -2.772 -5.128 9.462) 11.113 6.081 ( -2.205 17.221 9.835) 19.954 6.249 ( -0.150 3.856 2.136) 4.410 6.580 ( -4.094 -7.457 -2.829) 8.965 6.703 ( -10.309 8.863 3.646) 14.076 7.040 ( -9.244 -9.774 -18.647) 22.994 7.427 ( 1.794 -0.157 5.030) 5.343 7.715 ( 7.403 -11.457 5.979) 14.893 8.036 ( -0.309 -1.152 2.400) 2.680 8.071 ( -1.336 -2.984 -0.027) 3.270 8.189 ( -6.391 -0.056 4.414) 7.767 8.268 ( -4.360 -3.385 -0.861) 5.587 8.822 ( 20.132 5.702 0.941) 20.945 8.990 ( 22.437 16.123 -10.140) 29.431 9.320 ( 1.774 10.021 -6.675) 12.170 9.582 ( 8.315 -1.454 0.984) 8.498 9.913 ( 6.448 -8.701 2.996) 11.236 10.174 ( -15.360 2.761 -1.467) 15.675 10.252 ( -15.030 2.473 -0.915) 15.259 11.283 ( -9.531 -1.880 -0.411) 9.723 11.305 ( -15.847 -6.911 0.260) 17.291 12.183 ( 0.396 5.586 -0.822) 5.659 12.350 ( 9.310 7.796 -5.147) 13.190 12.762 ( -9.809 -10.884 5.049) 15.497 12.831 ( -12.655 -10.725 2.244) 16.739 13.039 ( -1.177 -2.626 12.148) 12.484 13.339 ( -13.058 -13.404 2.541) 18.884 14.667 ( 8.003 5.078 -1.915) 9.669 15.539 ( -0.791 -0.846 1.141) 1.626 15.585 ( -3.998 -2.707 0.381) 4.843 16.700 ( 20.933 19.174 -10.886) 30.403 17.145 ( 16.111 3.782 3.704) 16.958 17.519 ( 4.566 1.669 -3.711) 6.116 18.130 ( 11.435 1.532 -4.752) 12.478 18.790 ( -7.099 -2.279 4.301) 8.608 18.939 ( -10.863 -8.681 3.118) 14.251 19.310 ( 0.405 3.138 0.530) 3.208 20.052 ( 2.125 16.639 3.173) 17.072 20.539 ( -6.387 -6.889 -22.720) 24.586 21.428 ( -13.147 -18.945 24.156) 33.395 24.029 ( 8.630 -1.170 0.706) 8.738 24.185 ( -1.547 6.658 -0.315) 6.843 24.281 ( -0.955 -0.281 -4.149) 4.267 24.879 ( -3.553 -2.297 1.141) 4.382 24.949 ( -0.778 -0.689 1.014) 1.452 24.957 ( -2.352 -2.454 1.228) 3.614 24.967 ( -3.548 -2.163 1.422) 4.392 25.759 ( 6.981 2.125 1.278) 7.408 25.995 ( -2.383 1.540 -4.832) 5.604 26.282 ( 4.755 3.074 -0.188) 5.665 26.321 ( 3.133 2.472 1.012) 4.117 26.577 ( -0.420 -0.348 -2.796) 2.849 ======================= Grid point 123 (21/29) ======================= q-point: (-0.38 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( 0.716 0.716 -11.867) 11.910 1.843 ( 8.150 8.150 3.001) 11.910 2.648 ( 4.374 4.374 -5.610) 8.351 2.648 ( 5.198 5.198 -3.961) 8.351 3.227 ( 4.952 4.952 -4.952) 8.577 3.344 ( 2.774 2.774 -8.760) 9.599 3.344 ( 6.765 6.765 -0.779) 9.599 3.417 ( 1.201 1.201 -1.201) 2.080 3.710 ( -15.612 -15.612 15.612) 27.040 4.264 ( -6.664 -6.664 -6.333) 11.354 4.264 ( 2.001 2.001 10.996) 11.354 4.582 ( 0.794 0.794 -0.794) 1.375 4.879 ( 4.219 4.219 -6.937) 9.150 4.879 ( 6.031 6.031 -3.313) 9.150 5.097 ( 3.129 3.129 -3.129) 5.420 5.244 ( 1.343 1.343 -4.039) 4.463 5.244 ( 3.140 3.140 -0.444) 4.463 6.055 ( -6.163 -6.163 -11.949) 14.790 6.055 ( 5.912 5.912 12.201) 14.790 6.235 ( 3.007 3.007 -3.007) 5.209 6.542 ( -2.187 -2.187 2.187) 3.788 6.698 ( -4.286 -4.286 -5.341) 8.079 6.698 ( 2.132 2.132 7.495) 8.079 7.479 ( 0.788 0.788 -0.788) 1.365 7.898 ( -5.775 -5.775 -4.927) 9.538 7.898 ( 1.360 1.360 9.343) 9.538 8.166 ( -4.717 -4.717 4.717) 8.170 8.184 ( -4.097 -4.097 -0.075) 5.795 8.184 ( -1.316 -1.316 5.488) 5.795 9.076 ( 17.591 17.591 -17.591) 30.469 9.128 ( 2.343 2.343 -19.642) 19.919 9.128 ( 13.876 13.876 3.423) 19.919 9.710 ( 5.443 5.443 -5.443) 9.428 9.966 ( -4.866 -4.866 4.212) 8.068 9.966 ( -4.430 -4.430 5.084) 8.068 10.189 ( -4.524 -4.524 4.524) 7.835 11.196 ( -6.702 -6.702 6.214) 11.334 11.196 ( -6.377 -6.377 6.865) 11.334 12.177 ( 2.267 2.267 -2.267) 3.926 12.396 ( 10.922 10.922 -10.922) 18.918 12.731 ( -11.622 -11.622 9.869) 19.171 12.731 ( -10.453 -10.453 12.206) 19.171 13.197 ( -10.467 -10.467 1.269) 14.856 13.197 ( -4.335 -4.335 13.533) 14.856 14.709 ( 4.484 4.484 -4.484) 7.766 15.551 ( -1.930 -1.930 0.660) 2.808 15.551 ( -1.083 -1.083 2.353) 2.808 16.766 ( 17.574 17.574 -17.574) 30.440 17.410 ( 0.761 0.761 -14.092) 14.133 17.410 ( 9.649 9.649 3.683) 14.133 18.169 ( 7.454 7.454 -7.454) 12.911 18.828 ( -8.760 -8.760 2.832) 12.709 18.828 ( -4.808 -4.808 10.737) 12.709 19.338 ( -0.005 -0.005 0.005) 0.008 20.200 ( -0.904 -0.904 -13.970) 14.028 20.200 ( 9.012 9.012 5.861) 14.028 21.513 ( -20.409 -20.409 20.409) 35.350 24.144 ( 0.723 0.723 -5.843) 5.931 24.144 ( 4.136 4.136 0.983) 5.931 24.222 ( 0.909 0.909 -0.909) 1.574 24.857 ( -4.295 -4.295 4.295) 7.439 24.940 ( -3.002 -3.002 3.002) 5.200 24.959 ( -0.551 -0.551 0.188) 0.801 24.959 ( -0.309 -0.309 0.671) 0.801 25.880 ( -0.439 -0.439 -7.111) 7.138 25.880 ( 4.594 4.594 2.956) 7.138 26.336 ( 1.685 1.685 -3.484) 4.221 26.336 ( 2.884 2.884 -1.085) 4.221 26.548 ( 1.078 1.078 -1.078) 1.866 ======================= Grid point 164 (22/29) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.285 ( -0.000 -0.000 -0.000) 0.000 2.285 ( -0.000 -0.000 -0.000) 0.000 2.574 ( -4.254 -4.254 -4.254) 7.368 2.574 ( -4.173 -4.173 -4.173) 7.228 2.574 ( 8.427 8.427 8.427) 14.597 3.053 ( -1.030 -1.030 -1.030) 1.784 3.053 ( -1.011 -1.011 -1.011) 1.751 3.053 ( 2.041 2.041 2.041) 3.535 4.332 ( -1.006 -1.006 -1.006) 1.743 4.332 ( -0.987 -0.987 -0.987) 1.710 4.332 ( 1.993 1.993 1.993) 3.453 4.422 ( -0.000 -0.000 -0.000) 0.000 4.422 ( -0.000 -0.000 -0.000) 0.000 4.924 ( -3.212 -3.212 -3.212) 5.563 4.924 ( 1.590 1.590 1.590) 2.755 4.924 ( 1.621 1.621 1.621) 2.808 5.239 ( -0.000 -0.000 -0.000) 0.000 6.355 ( -0.668 -0.668 -0.668) 1.156 6.355 ( -0.655 -0.655 -0.655) 1.134 6.355 ( 1.323 1.323 1.323) 2.291 6.389 ( 0.000 0.000 0.000) 0.000 7.002 ( -4.964 -4.964 -4.964) 8.597 7.002 ( -4.869 -4.869 -4.869) 8.434 7.002 ( 9.833 9.833 9.833) 17.031 7.997 ( -1.085 -1.085 -1.085) 1.880 7.997 ( 0.537 0.537 0.537) 0.931 7.997 ( 0.548 0.548 0.548) 0.949 8.323 ( -0.000 -0.000 -0.000) 0.000 8.323 ( -0.000 -0.000 -0.000) 0.000 8.478 ( -0.000 -0.000 -0.000) 0.000 8.966 ( -6.191 -6.191 -6.191) 10.724 8.966 ( -6.074 -6.074 -6.074) 10.520 8.966 ( 12.265 12.265 12.265) 21.244 10.283 ( -2.261 -2.261 -2.261) 3.915 10.283 ( -2.218 -2.218 -2.218) 3.841 10.283 ( 4.478 4.478 4.478) 7.756 11.487 ( -3.741 -3.741 -3.741) 6.479 11.487 ( -3.670 -3.670 -3.670) 6.356 11.487 ( 7.410 7.410 7.410) 12.835 12.034 ( -0.000 -0.000 -0.000) 0.000 13.079 ( -0.000 -0.000 -0.000) 0.000 13.079 ( -0.000 -0.000 -0.000) 0.000 14.031 ( -4.956 -4.956 -4.956) 8.584 14.031 ( -4.862 -4.862 -4.862) 8.421 14.031 ( 9.817 9.817 9.817) 17.004 15.747 ( -2.484 -2.484 -2.484) 4.303 15.747 ( -2.437 -2.437 -2.437) 4.221 15.747 ( 4.922 4.922 4.922) 8.525 17.383 ( -5.092 -5.092 -5.092) 8.819 17.383 ( -4.995 -4.995 -4.995) 8.652 17.383 ( 10.087 10.087 10.087) 17.470 19.382 ( -1.087 -1.087 -1.087) 1.883 19.382 ( 0.538 0.538 0.538) 0.933 19.382 ( 0.549 0.549 0.549) 0.951 19.707 ( -0.000 -0.000 -0.000) 0.000 19.707 ( -0.000 -0.000 -0.000) 0.000 22.563 ( -0.000 -0.000 -0.000) 0.000 24.083 ( -1.357 -1.357 -1.357) 2.350 24.083 ( -1.331 -1.331 -1.331) 2.305 24.083 ( 2.687 2.687 2.687) 4.655 24.872 ( -0.000 -0.000 -0.000) 0.000 24.983 ( -0.000 -0.000 -0.000) 0.000 24.983 ( -0.000 -0.000 -0.000) 0.000 25.570 ( -6.972 -6.972 -6.972) 12.075 25.570 ( 3.452 3.452 3.452) 5.980 25.570 ( 3.519 3.519 3.519) 6.095 26.328 ( -0.584 -0.584 -0.584) 1.011 26.328 ( -0.573 -0.573 -0.573) 0.992 26.328 ( 1.156 1.156 1.156) 2.003 ======================= Grid point 171 (23/29) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.927 ( 28.446 -0.000 -0.000) 28.446 1.927 ( 28.446 -0.000 -0.000) 28.446 2.116 ( 15.146 -0.000 -0.000) 15.146 2.621 ( 17.889 -0.000 -0.000) 17.889 2.621 ( 17.889 -0.000 -0.000) 17.889 2.664 ( -22.335 0.000 0.000) 22.335 3.468 ( -2.703 0.000 0.000) 2.703 3.740 ( 7.720 -0.000 -0.000) 7.720 3.740 ( 7.720 -0.000 -0.000) 7.720 4.000 ( 49.021 -0.000 -0.000) 49.021 4.209 ( 4.537 -0.000 -0.000) 4.537 4.209 ( 4.537 -0.000 -0.000) 4.537 4.482 ( -11.349 0.000 0.000) 11.349 5.079 ( 0.619 -0.000 -0.000) 0.619 5.270 ( -15.530 0.000 0.000) 15.530 5.486 ( -3.677 0.000 0.000) 3.677 5.486 ( -3.677 0.000 0.000) 3.677 5.940 ( -24.915 0.000 0.000) 24.915 6.205 ( 6.808 -0.000 -0.000) 6.808 6.425 ( -5.166 0.000 0.000) 5.166 6.425 ( -5.166 0.000 0.000) 5.166 6.934 ( 17.023 -0.000 -0.000) 17.023 7.145 ( -8.686 0.000 0.000) 8.686 7.306 ( -0.770 0.000 0.000) 0.770 7.306 ( -0.770 0.000 0.000) 0.770 7.803 ( 10.184 -0.000 -0.000) 10.184 8.198 ( -6.275 0.000 0.000) 6.275 8.198 ( -6.275 0.000 0.000) 6.275 8.302 ( -0.173 0.000 0.000) 0.173 8.628 ( 13.986 -0.000 -0.000) 13.986 8.993 ( 24.224 -0.000 -0.000) 24.224 9.372 ( 8.845 -0.000 -0.000) 8.845 9.372 ( 8.845 -0.000 -0.000) 8.845 9.631 ( 12.519 -0.000 -0.000) 12.519 10.626 ( -23.354 0.000 0.000) 23.354 10.626 ( -23.354 0.000 0.000) 23.354 11.560 ( -12.054 0.000 0.000) 12.054 11.587 ( -35.545 0.000 0.000) 35.545 12.310 ( 1.615 -0.000 -0.000) 1.615 12.310 ( 1.615 -0.000 -0.000) 1.615 12.574 ( -9.175 0.000 0.000) 9.175 12.909 ( 0.008 -0.000 -0.000) 0.008 12.909 ( 0.008 -0.000 -0.000) 0.008 13.206 ( -13.923 0.000 0.000) 13.923 14.628 ( 10.113 -0.000 -0.000) 10.113 15.523 ( 0.153 -0.000 -0.000) 0.153 15.606 ( -5.584 0.000 0.000) 5.584 16.884 ( 20.278 -0.000 -0.000) 20.278 16.884 ( 20.278 -0.000 -0.000) 20.278 17.276 ( 16.399 -0.000 -0.000) 16.399 17.883 ( 20.348 -0.000 -0.000) 20.348 18.923 ( -11.837 0.000 0.000) 11.837 18.923 ( -11.837 0.000 0.000) 11.837 19.496 ( -7.155 0.000 0.000) 7.155 20.660 ( -4.060 0.000 0.000) 4.060 20.660 ( -4.060 0.000 0.000) 4.060 20.777 ( -10.114 0.000 0.000) 10.114 23.865 ( 9.436 -0.000 -0.000) 9.436 24.326 ( -1.246 0.000 0.000) 1.246 24.326 ( -1.246 0.000 0.000) 1.246 24.899 ( -4.358 0.000 0.000) 4.358 24.940 ( 0.213 -0.000 -0.000) 0.213 24.940 ( 0.213 -0.000 -0.000) 0.213 24.985 ( -8.404 0.000 0.000) 8.404 25.654 ( 6.509 -0.000 -0.000) 6.509 26.114 ( -2.685 0.000 0.000) 2.685 26.269 ( 5.947 -0.000 -0.000) 5.947 26.269 ( 5.947 -0.000 -0.000) 5.947 26.600 ( -1.434 0.000 0.000) 1.434 ======================= Grid point 180 (24/29) ======================= q-point: (-0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.965 ( 6.903 25.227 0.000) 26.155 2.256 ( 14.879 0.519 -0.000) 14.888 2.380 ( 18.373 0.462 -0.000) 18.378 2.591 ( 7.682 -4.961 -0.000) 9.145 2.913 ( 15.904 -8.467 -0.000) 18.017 2.937 ( 20.066 -4.250 -0.000) 20.511 3.376 ( -11.028 -7.481 0.000) 13.326 3.736 ( -4.791 1.443 0.000) 5.003 3.749 ( -7.450 1.341 0.000) 7.569 4.149 ( 2.675 10.346 0.000) 10.687 4.360 ( 8.999 0.594 -0.000) 9.019 4.516 ( 8.572 -8.329 -0.000) 11.952 4.603 ( 10.005 -8.038 -0.000) 12.834 5.035 ( -13.843 -1.732 0.000) 13.951 5.182 ( 20.806 4.885 -0.000) 21.372 5.396 ( -0.203 5.615 0.000) 5.618 5.426 ( -1.314 2.898 0.000) 3.182 5.621 ( -10.258 1.699 0.000) 10.398 6.199 ( 3.256 8.470 0.000) 9.074 6.320 ( -3.336 5.730 0.000) 6.630 6.465 ( -4.243 -10.424 -0.000) 11.255 6.872 ( -7.171 19.243 0.000) 20.536 7.143 ( 0.961 -5.903 -0.000) 5.981 7.300 ( -1.126 -0.997 0.000) 1.505 7.475 ( 8.408 -15.686 -0.000) 17.797 7.956 ( 6.663 -3.412 -0.000) 7.486 8.102 ( -7.264 1.189 0.000) 7.361 8.129 ( -6.192 -2.385 0.000) 6.636 8.253 ( -5.747 0.012 0.000) 5.747 8.870 ( 22.288 2.030 -0.000) 22.380 9.240 ( 21.272 9.025 -0.000) 23.108 9.467 ( 7.863 4.554 -0.000) 9.087 9.529 ( 7.675 -3.828 -0.000) 8.577 9.814 ( 10.998 -2.126 -0.000) 11.201 10.253 ( -19.847 8.190 0.000) 21.470 10.321 ( -18.827 1.073 0.000) 18.857 11.165 ( -27.757 -7.561 0.000) 28.768 11.311 ( -17.693 1.852 0.000) 17.790 12.266 ( -0.829 5.576 0.000) 5.638 12.381 ( 0.162 -5.206 -0.000) 5.209 12.528 ( -8.633 -11.462 -0.000) 14.349 12.835 ( -4.245 5.324 0.000) 6.810 12.914 ( -0.775 -1.090 -0.000) 1.338 13.152 ( -8.051 -10.938 -0.000) 13.581 14.730 ( 7.239 2.287 -0.000) 7.591 15.523 ( -0.655 -0.512 0.000) 0.831 15.555 ( -3.240 -1.164 0.000) 3.443 17.048 ( 22.045 15.787 -0.000) 27.114 17.159 ( 19.308 2.138 -0.000) 19.426 17.526 ( 11.636 -3.016 -0.000) 12.020 18.147 ( 15.568 -1.220 -0.000) 15.616 18.763 ( -10.387 0.465 0.000) 10.398 18.807 ( -10.233 -5.667 0.000) 11.698 19.375 ( -3.750 4.303 0.000) 5.708 20.294 ( -4.543 21.213 0.000) 21.694 20.637 ( -7.626 -7.757 -0.000) 10.878 20.918 ( -11.894 -21.570 -0.000) 24.632 24.008 ( 9.726 -0.891 -0.000) 9.767 24.273 ( -1.302 4.991 0.000) 5.158 24.311 ( -0.977 -0.111 0.000) 0.983 24.802 ( -10.188 -3.967 0.000) 10.933 24.934 ( -0.622 0.222 0.000) 0.660 24.942 ( -0.025 -0.152 -0.000) 0.154 24.952 ( -0.392 -0.797 -0.000) 0.889 25.755 ( 6.764 -0.665 -0.000) 6.796 26.049 ( -3.872 1.787 0.000) 4.265 26.337 ( 5.698 2.617 -0.000) 6.270 26.342 ( 5.927 1.771 -0.000) 6.186 26.582 ( -1.509 -0.814 0.000) 1.715 ======================= Grid point 187 (25/29) ======================= q-point: (-0.50 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.793 ( 15.884 15.884 0.000) 22.463 2.341 ( 7.146 7.146 0.000) 10.106 2.532 ( 5.372 5.372 0.000) 7.597 2.688 ( 9.989 9.989 0.000) 14.127 3.122 ( 14.036 14.036 0.000) 19.851 3.179 ( -8.075 -8.075 0.000) 11.419 3.427 ( -5.478 -5.478 0.000) 7.747 3.546 ( 1.197 1.197 0.000) 1.693 3.689 ( -0.834 -0.834 0.000) 1.179 4.140 ( -1.700 -1.700 0.000) 2.404 4.302 ( -0.429 -0.429 0.000) 0.606 4.668 ( -4.181 -4.181 0.000) 5.913 4.747 ( 1.654 1.654 0.000) 2.339 4.909 ( -15.310 -15.310 -0.000) 21.652 5.246 ( 8.451 8.451 0.000) 11.952 5.351 ( 7.199 7.199 0.000) 10.182 5.382 ( -3.659 -3.659 -0.000) 5.175 5.831 ( 15.762 15.762 -0.000) 22.291 6.041 ( 13.776 13.776 0.000) 19.482 6.246 ( 2.412 2.412 0.000) 3.411 6.542 ( -6.966 -6.966 -0.000) 9.851 6.583 ( 1.176 1.176 0.000) 1.663 7.189 ( -3.792 -3.792 0.000) 5.362 7.300 ( -1.387 -1.387 0.000) 1.961 7.736 ( -1.527 -1.527 0.000) 2.160 7.972 ( -2.961 -2.961 0.000) 4.188 8.065 ( -2.839 -2.839 0.000) 4.015 8.077 ( -2.383 -2.383 -0.000) 3.370 8.203 ( -5.686 -5.686 0.000) 8.041 9.073 ( 15.297 15.297 0.000) 21.634 9.340 ( 16.486 16.486 0.000) 23.315 9.455 ( 8.002 8.002 0.000) 11.316 9.628 ( 2.345 2.345 0.000) 3.317 9.896 ( -5.171 -5.171 0.000) 7.312 10.084 ( -2.056 -2.056 -0.000) 2.908 10.106 ( -4.689 -4.689 0.000) 6.632 11.041 ( -16.906 -16.906 0.000) 23.908 11.145 ( -10.932 -10.932 0.000) 15.460 12.210 ( 2.658 2.658 0.000) 3.759 12.418 ( -0.322 -0.322 0.000) 0.456 12.580 ( -15.476 -15.476 0.000) 21.886 12.740 ( 0.885 0.885 0.000) 1.252 12.915 ( -0.779 -0.779 0.000) 1.102 13.182 ( -8.936 -8.936 0.000) 12.638 14.765 ( 4.602 4.602 0.000) 6.508 15.521 ( -0.699 -0.699 0.000) 0.989 15.542 ( -2.085 -2.085 0.000) 2.948 17.091 ( 20.972 20.972 0.000) 29.658 17.292 ( 11.196 11.196 0.000) 15.834 17.625 ( 3.924 3.924 0.000) 5.550 18.289 ( 5.740 5.740 -0.000) 8.117 18.665 ( -4.586 -4.586 0.000) 6.486 18.782 ( -9.016 -9.016 0.000) 12.751 19.317 ( 1.920 1.920 0.000) 2.715 20.092 ( 7.917 7.917 0.000) 11.196 20.641 ( -9.701 -9.701 0.000) 13.719 20.986 ( -16.873 -16.873 0.000) 23.862 24.130 ( 4.369 4.369 0.000) 6.179 24.180 ( 2.601 2.601 -0.000) 3.678 24.304 ( -0.514 -0.514 0.000) 0.727 24.758 ( -7.795 -7.795 0.000) 11.024 24.929 ( -0.011 -0.011 0.000) 0.015 24.943 ( -0.155 -0.155 0.000) 0.219 24.955 ( -0.534 -0.534 0.000) 0.755 25.822 ( 3.732 3.732 0.000) 5.278 25.994 ( -1.916 -1.916 0.000) 2.709 26.356 ( 5.022 5.022 0.000) 7.102 26.373 ( 4.208 4.208 0.000) 5.951 26.580 ( -1.558 -1.558 0.000) 2.204 ======================= Grid point 189 (26/29) ======================= q-point: (-0.38 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.023 ( 12.076 11.399 -11.399) 20.142 2.181 ( 7.273 13.872 -13.872) 20.923 2.724 ( 15.927 0.998 -0.998) 15.990 2.752 ( 9.792 -1.047 1.047) 9.904 3.082 ( -8.005 -10.249 10.249) 16.558 3.258 ( 19.515 -1.984 1.984) 19.716 3.355 ( 9.085 -4.254 4.254) 10.897 3.598 ( -5.903 7.720 -7.720) 12.411 3.659 ( -4.936 3.390 -3.390) 6.881 4.110 ( -0.905 -1.673 1.673) 2.533 4.334 ( -14.858 3.201 -3.201) 15.532 4.569 ( -0.879 -2.166 2.166) 3.187 4.718 ( 1.664 -10.231 10.231) 14.564 4.848 ( -14.607 -6.180 6.180) 17.023 5.297 ( 1.089 7.745 -7.745) 11.007 5.356 ( 6.288 5.583 -5.583) 10.094 5.397 ( 3.188 5.088 -5.088) 7.871 5.907 ( 33.028 -2.441 2.441) 33.208 6.243 ( -4.095 5.165 -5.165) 8.373 6.277 ( 6.682 -0.446 0.446) 6.712 6.449 ( -0.821 -4.270 4.270) 6.094 6.775 ( -6.174 8.746 -8.746) 13.824 6.887 ( -4.085 12.064 -12.064) 17.543 7.427 ( 0.800 -5.027 5.027) 7.155 7.676 ( 9.236 -10.696 10.696) 17.724 7.967 ( -9.840 3.148 -3.148) 10.801 8.032 ( 0.429 -3.541 3.541) 5.026 8.081 ( -4.796 -3.504 3.504) 6.896 8.146 ( -8.783 -1.530 1.530) 9.046 9.198 ( 24.678 2.572 -2.572) 24.944 9.425 ( 13.060 7.614 -7.614) 16.927 9.496 ( 4.340 9.581 -9.581) 14.228 9.680 ( 10.005 -5.044 5.044) 12.288 9.892 ( -2.669 1.387 -1.387) 3.312 10.011 ( -14.489 5.106 -5.106) 16.189 10.100 ( -3.727 -1.286 1.286) 4.147 10.921 ( -16.768 -12.149 12.149) 24.007 11.050 ( -20.100 -3.965 3.965) 20.868 12.238 ( -0.516 2.302 -2.302) 3.296 12.416 ( -2.949 -8.159 8.159) 11.910 12.461 ( -9.190 -6.945 6.945) 13.451 12.710 ( 0.426 8.813 -8.813) 12.470 12.984 ( 0.079 -5.365 5.365) 7.587 13.085 ( -7.307 -4.316 4.316) 9.521 14.797 ( 4.444 2.029 -2.029) 5.290 15.518 ( -0.705 -0.641 0.641) 1.148 15.526 ( -1.739 -0.648 0.648) 1.965 17.217 ( 18.975 14.049 -14.049) 27.474 17.437 ( 17.644 1.027 -1.027) 17.704 17.619 ( 3.978 4.325 -4.325) 7.296 18.314 ( 9.762 2.403 -2.403) 10.337 18.658 ( -6.533 -2.973 2.973) 7.769 18.701 ( -9.393 -4.152 4.152) 11.077 19.342 ( 0.386 0.788 -0.788) 1.179 20.241 ( 0.990 4.443 -4.443) 6.360 20.396 ( -7.765 4.895 -4.895) 10.402 20.937 ( -16.107 -19.831 19.831) 32.341 24.142 ( 8.710 -0.456 0.456) 8.733 24.251 ( -0.778 3.107 -3.107) 4.462 24.267 ( -1.064 1.827 -1.827) 2.794 24.703 ( -8.386 -4.778 4.778) 10.770 24.928 ( 0.087 0.334 -0.334) 0.480 24.945 ( -0.131 -0.353 0.353) 0.516 24.949 ( -0.402 -0.348 0.348) 0.636 25.854 ( 5.891 -1.106 1.106) 6.095 25.972 ( -4.243 2.105 -2.105) 5.183 26.397 ( 5.316 2.367 -2.367) 6.282 26.408 ( 4.232 2.046 -2.046) 5.126 26.560 ( -1.362 -0.230 0.230) 1.400 ======================= Grid point 258 (27/29) ======================= q-point: (-0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.402 ( 3.681 -0.000 -0.000) 3.681 2.427 ( 6.931 -0.000 -0.000) 6.931 2.427 ( 6.931 -0.000 -0.000) 6.931 2.745 ( 27.976 -0.000 -0.000) 27.976 3.163 ( -7.501 0.000 0.000) 7.501 3.169 ( 20.840 -0.000 -0.000) 20.840 3.169 ( 20.840 -0.000 -0.000) 20.840 3.706 ( -2.307 0.000 0.000) 2.307 3.706 ( -2.307 0.000 0.000) 2.307 4.152 ( -14.073 0.000 0.000) 14.073 4.448 ( -25.905 0.000 0.000) 25.905 4.487 ( 4.374 -0.000 -0.000) 4.374 4.487 ( 4.374 -0.000 -0.000) 4.374 4.747 ( -19.081 0.000 0.000) 19.081 5.441 ( 3.544 -0.000 -0.000) 3.544 5.441 ( 3.544 -0.000 -0.000) 3.544 5.442 ( 6.355 -0.000 -0.000) 6.355 5.887 ( 37.490 -0.000 -0.000) 37.490 6.310 ( -3.439 0.000 0.000) 3.439 6.310 ( -3.439 0.000 0.000) 3.439 6.331 ( 5.917 -0.000 -0.000) 5.917 6.991 ( -2.425 0.000 0.000) 2.425 7.277 ( -1.158 0.000 0.000) 1.158 7.277 ( -1.158 0.000 0.000) 1.158 7.323 ( 12.683 -0.000 -0.000) 12.683 7.983 ( 0.904 -0.000 -0.000) 0.904 8.026 ( -5.274 0.000 0.000) 5.274 8.026 ( -5.274 0.000 0.000) 5.274 8.115 ( -14.657 0.000 0.000) 14.657 9.243 ( 28.296 -0.000 -0.000) 28.296 9.523 ( 10.988 -0.000 -0.000) 10.988 9.592 ( 5.441 -0.000 -0.000) 5.441 9.592 ( 5.441 -0.000 -0.000) 5.441 9.999 ( 14.099 -0.000 -0.000) 14.099 10.095 ( -13.236 0.000 0.000) 13.236 10.095 ( -13.236 0.000 0.000) 13.236 10.686 ( -26.105 0.000 0.000) 26.105 10.991 ( -27.169 0.000 0.000) 27.169 12.290 ( -2.318 0.000 0.000) 2.318 12.290 ( -2.318 0.000 0.000) 2.318 12.352 ( -6.638 0.000 0.000) 6.638 12.905 ( 0.121 -0.000 -0.000) 0.121 12.905 ( 0.121 -0.000 -0.000) 0.121 12.960 ( -4.282 0.000 0.000) 4.282 14.825 ( 4.441 -0.000 -0.000) 4.441 15.509 ( -0.669 0.000 0.000) 0.669 15.517 ( -1.488 0.000 0.000) 1.488 17.453 ( 18.720 -0.000 -0.000) 18.720 17.453 ( 18.720 -0.000 -0.000) 18.720 17.652 ( 8.807 -0.000 -0.000) 8.807 18.332 ( 11.407 -0.000 -0.000) 11.407 18.633 ( -8.591 0.000 0.000) 8.591 18.633 ( -8.591 0.000 0.000) 8.591 19.364 ( -1.219 0.000 0.000) 1.219 20.465 ( -8.443 0.000 0.000) 8.443 20.465 ( -8.443 0.000 0.000) 8.443 20.483 ( -9.971 0.000 0.000) 9.971 24.134 ( 8.939 -0.000 -0.000) 8.939 24.297 ( -0.762 0.000 0.000) 0.762 24.297 ( -0.762 0.000 0.000) 0.762 24.631 ( -9.054 0.000 0.000) 9.054 24.938 ( -0.044 0.000 0.000) 0.044 24.940 ( -0.100 0.000 0.000) 0.100 24.940 ( -0.100 0.000 0.000) 0.100 25.836 ( 5.700 -0.000 -0.000) 5.700 26.001 ( -4.613 0.000 0.000) 4.613 26.438 ( 5.363 -0.000 -0.000) 5.363 26.438 ( 5.363 -0.000 -0.000) 5.363 26.550 ( -1.855 0.000 0.000) 1.855 ======================= Grid point 267 (28/29) ======================= q-point: (-0.50 0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.267 ( 14.972 14.972 0.000) 21.174 2.470 ( 1.443 1.443 0.000) 2.040 2.628 ( -5.837 -5.837 0.000) 8.255 3.011 ( 14.306 14.306 -0.000) 20.231 3.028 ( 10.738 10.738 0.000) 15.186 3.458 ( 9.642 9.642 0.000) 13.635 3.470 ( 4.177 4.177 0.000) 5.907 3.611 ( 2.940 2.940 0.000) 4.158 3.656 ( -1.959 -1.959 0.000) 2.771 4.009 ( -9.661 -9.661 0.000) 13.662 4.103 ( -15.798 -15.798 0.000) 22.342 4.534 ( -4.881 -4.881 0.000) 6.903 4.550 ( -7.561 -7.561 0.000) 10.693 4.592 ( -9.163 -9.163 0.000) 12.958 5.451 ( 6.873 6.873 0.000) 9.719 5.467 ( 6.676 6.676 0.000) 9.442 5.511 ( 4.280 4.280 0.000) 6.053 6.180 ( 6.075 6.075 -0.000) 8.591 6.265 ( -0.402 -0.402 0.000) 0.569 6.288 ( -1.492 -1.492 0.000) 2.110 6.528 ( 9.365 9.365 -0.000) 13.244 6.817 ( 16.948 16.948 0.000) 23.969 7.172 ( 2.474 2.474 0.000) 3.499 7.269 ( -0.787 -0.787 0.000) 1.113 7.663 ( -4.156 -4.156 0.000) 5.878 7.853 ( -7.985 -7.985 0.000) 11.293 7.984 ( -2.524 -2.524 0.000) 3.570 7.998 ( -3.125 -3.125 -0.000) 4.419 8.012 ( -6.021 -6.021 0.000) 8.515 9.502 ( 14.271 14.271 0.000) 20.182 9.613 ( 2.513 2.513 -0.000) 3.553 9.618 ( 3.422 3.422 0.000) 4.839 9.765 ( 7.879 7.879 0.000) 11.143 9.773 ( -1.781 -1.781 -0.000) 2.519 9.986 ( -3.521 -3.521 0.000) 4.980 10.139 ( 5.364 5.364 0.000) 7.585 10.577 ( -15.149 -15.149 0.000) 21.423 10.715 ( -18.637 -18.637 0.000) 26.357 12.249 ( 0.258 0.258 0.000) 0.364 12.297 ( -4.867 -4.867 0.000) 6.883 12.314 ( -4.446 -4.446 0.000) 6.287 12.847 ( 4.198 4.198 0.000) 5.936 12.907 ( 0.059 0.059 0.000) 0.083 12.987 ( -5.231 -5.231 0.000) 7.398 14.856 ( 2.112 2.112 0.000) 2.987 15.505 ( -0.405 -0.405 0.000) 0.572 15.507 ( -0.630 -0.630 0.000) 0.891 17.575 ( 12.893 12.893 0.000) 18.234 17.602 ( 9.927 9.927 0.000) 14.039 17.720 ( 2.671 2.671 0.000) 3.778 18.434 ( 4.079 4.079 -0.000) 5.769 18.550 ( -3.523 -3.523 0.000) 4.983 18.575 ( -5.597 -5.597 0.000) 7.916 19.358 ( 1.152 1.152 0.000) 1.630 20.261 ( 4.144 4.144 0.000) 5.860 20.408 ( -6.285 -6.285 0.000) 8.889 20.537 ( -13.946 -13.946 0.000) 19.722 24.240 ( 3.143 3.143 0.000) 4.445 24.249 ( 2.217 2.217 -0.000) 3.135 24.292 ( -0.360 -0.360 0.000) 0.509 24.568 ( -5.395 -5.395 0.000) 7.630 24.935 ( 0.244 0.244 0.000) 0.345 24.940 ( -0.093 -0.093 0.000) 0.132 24.943 ( -0.326 -0.326 0.000) 0.461 25.898 ( 1.777 1.777 0.000) 2.513 25.945 ( -1.469 -1.469 -0.000) 2.078 26.474 ( 3.174 3.174 0.000) 4.488 26.477 ( 2.926 2.926 0.000) 4.137 26.538 ( -1.239 -1.239 0.000) 1.752 ======================= Grid point 348 (29/29) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 19 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.482 ( 0.000 0.000 0.000) 0.000 2.482 ( 0.000 0.000 0.000) 0.000 2.482 ( 0.000 0.000 0.000) 0.000 3.470 ( -0.000 -0.000 -0.000) 0.000 3.470 ( 0.000 0.000 0.000) 0.000 3.573 ( 0.000 0.000 0.000) 0.000 3.573 ( 0.000 0.000 0.000) 0.000 3.573 ( 0.000 0.000 0.000) 0.000 3.645 ( -0.000 -0.000 -0.000) 0.000 3.645 ( 0.000 0.000 0.000) 0.000 3.645 ( 0.000 0.000 0.000) 0.000 4.456 ( 0.000 0.000 0.000) 0.000 4.456 ( 0.000 0.000 0.000) 0.000 4.456 ( 0.000 0.000 0.000) 0.000 5.573 ( 0.000 0.000 0.000) 0.000 5.573 ( 0.000 0.000 0.000) 0.000 5.573 ( 0.000 0.000 0.000) 0.000 6.241 ( 0.000 0.000 0.000) 0.000 6.241 ( 0.000 0.000 0.000) 0.000 6.241 ( 0.000 0.000 0.000) 0.000 6.705 ( 0.000 0.000 0.000) 0.000 7.258 ( 0.000 0.000 -0.000) 0.000 7.258 ( 0.000 0.000 0.000) 0.000 7.258 ( 0.000 0.000 0.000) 0.000 7.554 ( 0.000 0.000 0.000) 0.000 7.554 ( 0.000 0.000 0.000) 0.000 7.946 ( 0.000 0.000 0.000) 0.000 7.946 ( 0.000 0.000 0.000) 0.000 7.946 ( 0.000 0.000 0.000) 0.000 9.643 ( 0.000 0.000 0.000) 0.000 9.643 ( 0.000 0.000 0.000) 0.000 9.643 ( 0.000 0.000 0.000) 0.000 9.933 ( 0.000 0.000 0.000) 0.000 9.933 ( 0.000 0.000 0.000) 0.000 9.933 ( 0.000 0.000 0.000) 0.000 10.240 ( 0.000 0.000 0.000) 0.000 10.311 ( -0.000 -0.000 -0.000) 0.000 10.311 ( 0.000 0.000 0.000) 0.000 12.246 ( 0.000 0.000 0.000) 0.000 12.246 ( 0.000 0.000 0.000) 0.000 12.246 ( 0.000 0.000 0.000) 0.000 12.910 ( 0.000 0.000 0.000) 0.000 12.910 ( 0.000 0.000 0.000) 0.000 12.910 ( 0.000 0.000 0.000) 0.000 14.885 ( 0.000 0.000 0.000) 0.000 15.499 ( 0.000 0.000 0.000) 0.000 15.499 ( 0.000 0.000 0.000) 0.000 17.760 ( 0.000 0.000 0.000) 0.000 17.760 ( 0.000 0.000 0.000) 0.000 17.760 ( 0.000 0.000 0.000) 0.000 18.493 ( 0.000 0.000 0.000) 0.000 18.493 ( 0.000 0.000 0.000) 0.000 18.493 ( 0.000 0.000 0.000) 0.000 19.379 ( 0.000 0.000 0.000) 0.000 20.319 ( 0.000 0.000 0.000) 0.000 20.319 ( 0.000 0.000 0.000) 0.000 20.319 ( 0.000 0.000 0.000) 0.000 24.286 ( 0.000 0.000 0.000) 0.000 24.286 ( 0.000 0.000 0.000) 0.000 24.286 ( 0.000 0.000 0.000) 0.000 24.485 ( 0.000 0.000 0.000) 0.000 24.938 ( 0.000 0.000 0.000) 0.000 24.938 ( 0.000 0.000 0.000) 0.000 24.938 ( 0.000 0.000 0.000) 0.000 25.923 ( 0.000 0.000 0.000) 0.000 25.923 ( 0.000 0.000 0.000) 0.000 26.520 ( 0.000 0.000 0.000) 0.000 26.520 ( 0.000 0.000 0.000) 0.000 26.520 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/35328 10.0 1261.148 1261.148 1261.148 0.000 -0.000 -0.000 3/35328 20.0 179.746 179.746 179.746 0.000 -0.000 -0.000 3/35328 30.0 71.750 71.750 71.750 0.000 -0.000 -0.000 3/35328 40.0 41.471 41.471 41.471 0.000 -0.000 -0.000 3/35328 50.0 28.400 28.400 28.400 0.000 -0.000 -0.000 3/35328 60.0 21.425 21.425 21.425 0.000 -0.000 -0.000 3/35328 70.0 17.191 17.191 17.191 0.000 -0.000 -0.000 3/35328 80.0 14.383 14.383 14.383 0.000 -0.000 -0.000 3/35328 90.0 12.396 12.396 12.396 0.000 -0.000 -0.000 3/35328 100.0 10.918 10.918 10.918 0.000 -0.000 -0.000 3/35328 110.0 9.776 9.776 9.776 0.000 -0.000 -0.000 3/35328 120.0 8.866 8.866 8.866 0.000 -0.000 -0.000 3/35328 130.0 8.121 8.121 8.121 0.000 -0.000 -0.000 3/35328 140.0 7.501 7.501 7.501 0.000 -0.000 -0.000 3/35328 150.0 6.975 6.975 6.975 0.000 -0.000 -0.000 3/35328 160.0 6.522 6.522 6.522 0.000 -0.000 -0.000 3/35328 170.0 6.128 6.128 6.128 0.000 -0.000 -0.000 3/35328 180.0 5.782 5.782 5.782 0.000 -0.000 -0.000 3/35328 190.0 5.474 5.474 5.474 0.000 -0.000 -0.000 3/35328 200.0 5.200 5.200 5.200 0.000 -0.000 -0.000 3/35328 210.0 4.952 4.952 4.952 0.000 -0.000 -0.000 3/35328 220.0 4.729 4.729 4.729 0.000 -0.000 -0.000 3/35328 230.0 4.525 4.525 4.525 0.000 -0.000 -0.000 3/35328 240.0 4.339 4.339 4.339 0.000 -0.000 -0.000 3/35328 250.0 4.168 4.168 4.168 0.000 -0.000 -0.000 3/35328 260.0 4.010 4.010 4.010 0.000 -0.000 -0.000 3/35328 270.0 3.864 3.864 3.864 0.000 -0.000 -0.000 3/35328 280.0 3.729 3.729 3.729 0.000 -0.000 -0.000 3/35328 290.0 3.602 3.602 3.602 0.000 -0.000 -0.000 3/35328 300.0 3.485 3.485 3.485 0.000 -0.000 -0.000 3/35328 310.0 3.375 3.375 3.375 0.000 -0.000 -0.000 3/35328 320.0 3.272 3.272 3.272 0.000 -0.000 -0.000 3/35328 330.0 3.175 3.175 3.175 0.000 -0.000 -0.000 3/35328 340.0 3.083 3.083 3.083 0.000 -0.000 -0.000 3/35328 350.0 2.997 2.997 2.997 0.000 -0.000 -0.000 3/35328 360.0 2.916 2.916 2.916 0.000 -0.000 -0.000 3/35328 370.0 2.838 2.838 2.838 0.000 -0.000 -0.000 3/35328 380.0 2.765 2.765 2.765 0.000 -0.000 -0.000 3/35328 390.0 2.696 2.696 2.696 0.000 -0.000 -0.000 3/35328 400.0 2.630 2.630 2.630 0.000 -0.000 -0.000 3/35328 410.0 2.567 2.567 2.567 0.000 -0.000 -0.000 3/35328 420.0 2.507 2.507 2.507 0.000 -0.000 -0.000 3/35328 430.0 2.450 2.450 2.450 0.000 -0.000 -0.000 3/35328 440.0 2.395 2.395 2.395 0.000 -0.000 -0.000 3/35328 450.0 2.343 2.343 2.343 0.000 -0.000 -0.000 3/35328 460.0 2.293 2.293 2.293 0.000 -0.000 -0.000 3/35328 470.0 2.245 2.245 2.245 0.000 -0.000 -0.000 3/35328 480.0 2.200 2.200 2.200 0.000 -0.000 -0.000 3/35328 490.0 2.155 2.155 2.155 0.000 -0.000 -0.000 3/35328 500.0 2.113 2.113 2.113 0.000 -0.000 -0.000 3/35328 510.0 2.072 2.072 2.072 0.000 -0.000 -0.000 3/35328 520.0 2.033 2.033 2.033 0.000 -0.000 -0.000 3/35328 530.0 1.995 1.995 1.995 0.000 -0.000 -0.000 3/35328 540.0 1.959 1.959 1.959 0.000 -0.000 -0.000 3/35328 550.0 1.924 1.924 1.924 0.000 -0.000 -0.000 3/35328 560.0 1.890 1.890 1.890 0.000 -0.000 -0.000 3/35328 570.0 1.858 1.858 1.858 0.000 -0.000 -0.000 3/35328 580.0 1.826 1.826 1.826 0.000 -0.000 -0.000 3/35328 590.0 1.796 1.796 1.796 0.000 -0.000 -0.000 3/35328 600.0 1.766 1.766 1.766 0.000 -0.000 -0.000 3/35328 610.0 1.738 1.738 1.738 0.000 -0.000 -0.000 3/35328 620.0 1.710 1.710 1.710 0.000 -0.000 -0.000 3/35328 630.0 1.683 1.683 1.683 0.000 -0.000 -0.000 3/35328 640.0 1.657 1.657 1.657 0.000 -0.000 -0.000 3/35328 650.0 1.632 1.632 1.632 0.000 -0.000 -0.000 3/35328 660.0 1.608 1.608 1.608 0.000 -0.000 -0.000 3/35328 670.0 1.584 1.584 1.584 0.000 -0.000 -0.000 3/35328 680.0 1.561 1.561 1.561 0.000 -0.000 -0.000 3/35328 690.0 1.539 1.539 1.539 0.000 -0.000 -0.000 3/35328 700.0 1.517 1.517 1.517 0.000 -0.000 -0.000 3/35328 710.0 1.496 1.496 1.496 0.000 -0.000 -0.000 3/35328 720.0 1.475 1.475 1.475 0.000 -0.000 -0.000 3/35328 730.0 1.455 1.455 1.455 0.000 -0.000 -0.000 3/35328 740.0 1.436 1.436 1.436 0.000 -0.000 -0.000 3/35328 750.0 1.417 1.417 1.417 0.000 -0.000 -0.000 3/35328 760.0 1.398 1.398 1.398 0.000 -0.000 -0.000 3/35328 770.0 1.380 1.380 1.380 0.000 -0.000 -0.000 3/35328 780.0 1.363 1.363 1.363 0.000 -0.000 -0.000 3/35328 790.0 1.346 1.346 1.346 0.000 -0.000 -0.000 3/35328 800.0 1.329 1.329 1.329 0.000 -0.000 -0.000 3/35328 810.0 1.313 1.313 1.313 0.000 -0.000 -0.000 3/35328 820.0 1.297 1.297 1.297 0.000 -0.000 -0.000 3/35328 830.0 1.282 1.282 1.282 0.000 -0.000 -0.000 3/35328 840.0 1.266 1.266 1.266 0.000 -0.000 -0.000 3/35328 850.0 1.252 1.252 1.252 0.000 -0.000 -0.000 3/35328 860.0 1.237 1.237 1.237 0.000 -0.000 -0.000 3/35328 870.0 1.223 1.223 1.223 0.000 -0.000 -0.000 3/35328 880.0 1.209 1.209 1.209 0.000 -0.000 -0.000 3/35328 890.0 1.196 1.196 1.196 0.000 -0.000 -0.000 3/35328 900.0 1.183 1.183 1.183 0.000 -0.000 -0.000 3/35328 910.0 1.170 1.170 1.170 0.000 -0.000 -0.000 3/35328 920.0 1.157 1.157 1.157 0.000 -0.000 -0.000 3/35328 930.0 1.145 1.145 1.145 0.000 -0.000 -0.000 3/35328 940.0 1.133 1.133 1.133 0.000 -0.000 -0.000 3/35328 950.0 1.121 1.121 1.121 0.000 -0.000 -0.000 3/35328 960.0 1.109 1.109 1.109 0.000 -0.000 -0.000 3/35328 970.0 1.098 1.098 1.098 0.000 -0.000 -0.000 3/35328 980.0 1.087 1.087 1.087 0.000 -0.000 -0.000 3/35328 990.0 1.076 1.076 1.076 0.000 -0.000 -0.000 3/35328 1000.0 1.065 1.065 1.065 0.000 -0.000 -0.000 3/35328 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:05:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|